3-pentyloct-2-enoic acid

C13H24O2 — CID 89457435

IUPAC3-pentyloct-2-enoic acid
SMILESCCCCCC(=CC(=O)O)CCCCC
InChIInChI=1S/C13H24O2/c1-3-5-7-9-12(11-13(14)15)10-8-6-4-2/h11H,3-10H2,1-2H3,(H,14,15)
InChIKeyZECJZMRXEUSQGH-UHFFFAOYSA-N
MW212.33 g/mol
LogP4.16
Rot. Bonds9

About 3-pentyloct-2-enoic acid

3-pentyloct-2-enoic acid (PubChem CID 89457435) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 3-pentyloct-2-enoic acid.

Molecular Properties

Compound Name3-pentyloct-2-enoic acid
PubChem CID89457435
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name3-pentyloct-2-enoic acid
SMILESCCCCCC(=CC(=O)O)CCCCC
InChIInChI=1S/C13H24O2/c1-3-5-7-9-12(11-13(14)15)10-8-6-4-2/h11H,3-10H2,1-2H3,(H,14,15)
InChIKeyZECJZMRXEUSQGH-UHFFFAOYSA-N
XLogP4.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 54.16
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

(E)-3-heptylundec-2-enoic acid
CID 176810825
(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
ethyl 3-pentyloct-2-enoate
CID 13147032
(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

Frequently Asked Questions

What is the IUPAC name of 3-pentyloct-2-enoic acid?
The IUPAC name of 3-pentyloct-2-enoic acid (CID 89457435) is 3-pentyloct-2-enoic acid.
What is the SMILES notation for 3-pentyloct-2-enoic acid?
The canonical SMILES for 3-pentyloct-2-enoic acid is CCCCCC(=CC(=O)O)CCCCC.
What is the InChIKey of 3-pentyloct-2-enoic acid?
The InChIKey is ZECJZMRXEUSQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-5-7-9-12(11-13(14)15)10-8-6-4-2/h11H,3-10H2,1-2H3,(H,14,15).
What are the key properties of 3-pentyloct-2-enoic acid?
3-pentyloct-2-enoic acid has a molecular weight of 212.33 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloct-2-enoic acid is sourced from PubChem (CID 89457435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).