An official website of the United States government

CID 58271402

PubChem CID
58271402
Structure
CID 58271402_small.png
Molecular Formula
Molecular Weight
298.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-08-19
  • Modify:
    2024-12-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 58271402.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported atom valence, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h1,17,19H,2-16H2,(H,20,21)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.2 InChIKey

IQFLXCQCGPWINH-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 SMILES

[CH]CCCCCC(CCCCCCCCCCC(=O)O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C18H34O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
298.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
6.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
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
16
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
298.25079494 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
298.25079494 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
57.5Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
229
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
0
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 2012.05.21)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

6 Information Sources

CONTENTS