icos-8-enoic acid

C20H38O2 — CID 53436342

IUPACicos-8-enoic acid
SMILESCCCCCCCCCCCC=CCCCCCCC(=O)O
InChIInChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h12-13H,2-11,14-19H2,1H3,(H,21,22)
InChIKeyINLBKXOFAJTNKG-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.89
Rot. Bonds17

About icos-8-enoic acid

icos-8-enoic acid (PubChem CID 53436342) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is icos-8-enoic acid.

Molecular Properties

Compound Nameicos-8-enoic acid
PubChem CID53436342
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Nameicos-8-enoic acid
SMILESCCCCCCCCCCCC=CCCCCCCC(=O)O
InChIInChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h12-13H,2-11,14-19H2,1H3,(H,21,22)
InChIKeyINLBKXOFAJTNKG-UHFFFAOYSA-N
XLogP6.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642

Frequently Asked Questions

What is the IUPAC name of icos-8-enoic acid?
The IUPAC name of icos-8-enoic acid (CID 53436342) is icos-8-enoic acid.
What is the SMILES notation for icos-8-enoic acid?
The canonical SMILES for icos-8-enoic acid is CCCCCCCCCCCC=CCCCCCCC(=O)O.
What is the InChIKey of icos-8-enoic acid?
The InChIKey is INLBKXOFAJTNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h12-13H,2-11,14-19H2,1H3,(H,21,22).
What are the key properties of icos-8-enoic acid?
icos-8-enoic acid has a molecular weight of 310.52 g/mol, XLogP of 6.89, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for icos-8-enoic acid is sourced from PubChem (CID 53436342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).