hexadecanoic acid;(Z)-octadec-9-en-1-ol

C34H68O3 — CID 174574592

IUPAChexadecanoic acid;(Z)-octadec-9-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCCO.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O.C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10,19H,2-8,11-18H2,1H3;2-15H2,1H3,(H,17,18)/b10-9-;
InChIKeyOCIHNMXSJJIHKG-KVVVOXFISA-N
MW524.92 g/mol
LogP11.57
Rot. Bonds29

About hexadecanoic acid;(Z)-octadec-9-en-1-ol

hexadecanoic acid;(Z)-octadec-9-en-1-ol (PubChem CID 174574592) has the molecular formula C34H68O3 and a molecular weight of 524.92 g/mol. Its IUPAC name is hexadecanoic acid;(Z)-octadec-9-en-1-ol.

Molecular Properties

Compound Namehexadecanoic acid;(Z)-octadec-9-en-1-ol
PubChem CID174574592
Molecular FormulaC34H68O3
Molecular Weight524.92 g/mol
Exact Mass524.52
IUPAC Namehexadecanoic acid;(Z)-octadec-9-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCCO.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O.C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10,19H,2-8,11-18H2,1H3;2-15H2,1H3,(H,17,18)/b10-9-;
InChIKeyOCIHNMXSJJIHKG-KVVVOXFISA-N
XLogP11.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.92
LogP ≤ 511.57
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

(Z)-docos-13-en-1-ol;tetradecanoic acid
CID 175083189
butane-1,4-diol;octadec-9-enoic acid
CID 57346584
(Z)-docos-13-en-1-ol;octadecanoic acid
CID 174497002
docosanoic acid;(Z)-docos-13-en-1-ol
CID 174511877
butan-1-ol;tris((Z)-octadec-9-enoic acid)
CID 175775757
bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid
CID 87653500
ethanol;(Z)-octadec-9-enoic acid
CID 86591822
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116
docosa-7,15-dienoic acid
CID 71359760
tetradec-8-enoic acid
CID 54338786

Frequently Asked Questions

What is the IUPAC name of hexadecanoic acid;(Z)-octadec-9-en-1-ol?
The IUPAC name of hexadecanoic acid;(Z)-octadec-9-en-1-ol (CID 174574592) is hexadecanoic acid;(Z)-octadec-9-en-1-ol.
What is the SMILES notation for hexadecanoic acid;(Z)-octadec-9-en-1-ol?
The canonical SMILES for hexadecanoic acid;(Z)-octadec-9-en-1-ol is CCCCCCCC/C=C\CCCCCCCCO.CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of hexadecanoic acid;(Z)-octadec-9-en-1-ol?
The InChIKey is OCIHNMXSJJIHKG-KVVVOXFISA-N. The full InChI is InChI=1S/C18H36O.C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10,19H,2-8,11-18H2,1H3;2-15H2,1H3,(H,17,18)/b10-9-;.
What are the key properties of hexadecanoic acid;(Z)-octadec-9-en-1-ol?
hexadecanoic acid;(Z)-octadec-9-en-1-ol has a molecular weight of 524.92 g/mol, XLogP of 11.57, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;(Z)-octadec-9-en-1-ol is sourced from PubChem (CID 174574592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).