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(Z)-2-(5-hydroxyhex-yl)pent-2-enedioic acid

PubChem CID
101893002
Structure
(Z)-2-(5-hydroxyhex-yl)pent-2-enedioic acid_small.png
(Z)-2-(5-hydroxyhex-yl)pent-2-enedioic acid_3D_Structure.png
Molecular Formula
Synonyms
(Z)-2-(5-hydroxyhex-yl)pent-2-enedioic acid
Molecular Weight
230.26 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-12-18
  • Modify:
    2025-01-18
Description
(Z)-2-(5-Hydroxyhexyl)-2-pentenedioic acid has been reported in Gongronella butleri with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(Z)-2-(5-hydroxyhex-yl)pent-2-enedioic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-2-(5-hydroxyhexyl)pent-2-enedioic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C11H18O5/c1-8(12)4-2-3-5-9(11(15)16)6-7-10(13)14/h6,8,12H,2-5,7H2,1H3,(H,13,14)(H,15,16)/b9-6-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

BNAMTCVIFSTQOZ-TWGQIWQCSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC(CCCC/C(=C/CC(=O)O)/C(=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C11H18O5
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Metabolomics Workbench ID

2.3.2 Nikkaji Number

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
230.26 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
230.11542367 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
230.11542367 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
94.8 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
270
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Literature

5.1 Consolidated References

5.2 Chemical Co-Occurrences in Literature

6 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

7 Classification

7.1 The Natural Products Atlas Classification

7.2 LOTUS Tree

7.3 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. Japan Chemical Substance Dictionary (Nikkaji)
  2. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
    (Z)-2-(5-Hydroxyhexyl)-2-pentenedioic acid
    https://www.wikidata.org/wiki/Q77372410
  3. The Natural Products Atlas
    LICENSE
    The Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.
    https://www.npatlas.org/terms
    (Z)-2-(5-hydroxyhex-yl)pent-2-enedioic acid
    https://www.npatlas.org/explore/compounds/NPA005439
    The Natural Products Atlas Classification
    https://www.npatlas.org/
  4. Metabolomics Workbench
  5. Wikidata
    (Z)-2-(5-hydroxyhex-yl)pent-2-enedioic acid
    https://www.wikidata.org/wiki/Q77372410
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS