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11-[3,4-dimethyl-5-[(E)-prop-1-enyl]furan-2-yl]undecanoic acid

PubChem CID
131819620
Structure
11-[3,4-dimethyl-5-[(E)-prop-1-enyl]furan-2-yl]undecanoic acid_small.png
11-[3,4-dimethyl-5-[(E)-prop-1-enyl]furan-2-yl]undecanoic acid_3D_Structure.png
Molecular Formula
Molecular Weight
320.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2017-12-07
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
11-[3,4-dimethyl-5-[(E)-prop-1-enyl]furan-2-yl]undecanoic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

11-[3,4-dimethyl-5-[(E)-prop-1-enyl]furan-2-yl]undecanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C20H32O3/c1-4-13-18-16(2)17(3)19(23-18)14-11-9-7-5-6-8-10-12-15-20(21)22/h4,13H,5-12,14-15H2,1-3H3,(H,21,22)/b13-4+
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

UNDSCTSUAHGQSH-YIXHJXPBSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C/C=C/C1=C(C(=C(O1)CCCCCCCCCCC(=O)O)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H32O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 HMDB ID

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
320.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
320.23514488 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
320.23514488 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
50.4 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
351
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
0
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 2016.09.28)

5 Literature

5.1 Consolidated References

6 Information Sources

  1. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
    12,15-Epoxy-13,14-dimethyloctadeca-12,14,16-trienoic acid
    http://www.hmdb.ca/metabolites/HMDB0112071
  2. PubChem
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