(E)-3-heptylundec-2-enoic acid

C18H34O2 — CID 176810825

IUPAC(E)-3-heptylundec-2-enoic acid
SMILESCCCCCCCC/C(=C/C(=O)O)CCCCCCC
InChIInChI=1S/C18H34O2/c1-3-5-7-9-11-13-15-17(16-18(19)20)14-12-10-8-6-4-2/h16H,3-15H2,1-2H3,(H,19,20)/b17-16+
InChIKeyDZPDRWIJHRVOMC-WUKNDPDISA-N
MW282.47 g/mol
LogP6.11
Rot. Bonds14

About (E)-3-heptylundec-2-enoic acid

(E)-3-heptylundec-2-enoic acid (PubChem CID 176810825) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is (E)-3-heptylundec-2-enoic acid.

Molecular Properties

Compound Name(E)-3-heptylundec-2-enoic acid
PubChem CID176810825
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name(E)-3-heptylundec-2-enoic acid
SMILESCCCCCCCC/C(=C/C(=O)O)CCCCCCC
InChIInChI=1S/C18H34O2/c1-3-5-7-9-11-13-15-17(16-18(19)20)14-12-10-8-6-4-2/h16H,3-15H2,1-2H3,(H,19,20)/b17-16+
InChIKeyDZPDRWIJHRVOMC-WUKNDPDISA-N
XLogP6.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-pentyloct-2-enoic acid
CID 89457435
(E)-3-propylnon-2-enoic acid
CID 176810822
(E)-3-ethylundec-2-enoic acid
CID 19989078
(Z)-3-[(E)-dodec-4-enyl]nonadec-2-enoic acid
CID 118870209
(E)-3-heptylundec-2-enoyl chloride
CID 178067442
(Z)-2-decylbut-2-enedioic acid
CID 18386424
(E)-3-acetyltridec-2-enoic acid
CID 87707693
sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321
ethyl 3-decyltridec-2-enoate
CID 170650468
(Z)-3-sulfanylcarbonylpentadec-2-enoic acid
CID 141134587
(E)-2-octadecanoylbut-2-enedioic acid
CID 87703911
(2E,4E)-3,5-dimethylicosa-2,4-dienoic acid
CID 11056828

Frequently Asked Questions

What is the IUPAC name of (E)-3-heptylundec-2-enoic acid?
The IUPAC name of (E)-3-heptylundec-2-enoic acid (CID 176810825) is (E)-3-heptylundec-2-enoic acid.
What is the SMILES notation for (E)-3-heptylundec-2-enoic acid?
The canonical SMILES for (E)-3-heptylundec-2-enoic acid is CCCCCCCC/C(=C/C(=O)O)CCCCCCC.
What is the InChIKey of (E)-3-heptylundec-2-enoic acid?
The InChIKey is DZPDRWIJHRVOMC-WUKNDPDISA-N. The full InChI is InChI=1S/C18H34O2/c1-3-5-7-9-11-13-15-17(16-18(19)20)14-12-10-8-6-4-2/h16H,3-15H2,1-2H3,(H,19,20)/b17-16+.
What are the key properties of (E)-3-heptylundec-2-enoic acid?
(E)-3-heptylundec-2-enoic acid has a molecular weight of 282.47 g/mol, XLogP of 6.11, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-heptylundec-2-enoic acid is sourced from PubChem (CID 176810825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).