hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid

C32H60O4 — CID 87100136

IUPAChexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/2C16H30O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2*7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-;
InChIKeyJYDNQSLNPKOEII-CFYXSCKTSA-N
MW508.83 g/mol
LogP10.66
Rot. Bonds26

About hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid

hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid (PubChem CID 87100136) has the molecular formula C32H60O4 and a molecular weight of 508.83 g/mol. Its IUPAC name is hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid.

Molecular Properties

Compound Namehexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
PubChem CID87100136
Molecular FormulaC32H60O4
Molecular Weight508.83 g/mol
Exact Mass508.45
IUPAC Namehexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/2C16H30O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2*7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-;
InChIKeyJYDNQSLNPKOEII-CFYXSCKTSA-N
XLogP10.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
(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
icos-8-enoic acid
CID 53436342

Frequently Asked Questions

What is the IUPAC name of hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid?
The IUPAC name of hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid (CID 87100136) is hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid.
What is the SMILES notation for hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid?
The canonical SMILES for hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid is CCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCC=CCCCCCCCC(=O)O.
What is the InChIKey of hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid?
The InChIKey is JYDNQSLNPKOEII-CFYXSCKTSA-N. The full InChI is InChI=1S/2C16H30O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2*7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-;.
What are the key properties of hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid?
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid has a molecular weight of 508.83 g/mol, XLogP of 10.66, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid is sourced from PubChem (CID 87100136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).