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

C52H100O6 — CID 157299242

IUPAC(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C18H34O2.C16H30O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-17H2,1H3,(H,19,20);9-10H,2-8,11-17H2,1H3,(H,19,20);7-8H,2-6,9-15H2,1H3,(H,17,18)/b;10-9-;8-7-
InChIKeyBBRWUVXMQWSGEM-QQVIJGCNSA-N
MW821.37 g/mol
LogP17.77
Rot. Bonds44

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

(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid (PubChem CID 157299242) has the molecular formula C52H100O6 and a molecular weight of 821.37 g/mol. Its IUPAC name is (Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
PubChem CID157299242
Molecular FormulaC52H100O6
Molecular Weight821.37 g/mol
Exact Mass820.75
IUPAC Name(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C18H34O2.C16H30O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-17H2,1H3,(H,19,20);9-10H,2-8,11-17H2,1H3,(H,19,20);7-8H,2-6,9-15H2,1H3,(H,17,18)/b;10-9-;8-7-
InChIKeyBBRWUVXMQWSGEM-QQVIJGCNSA-N
XLogP17.77
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.37
LogP ≤ 517.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
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 (Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid?
The IUPAC name of (Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid (CID 157299242) is (Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid.
What is the SMILES notation for (Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid?
The canonical SMILES for (Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid is CCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of (Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid?
The InChIKey is BBRWUVXMQWSGEM-QQVIJGCNSA-N. The full InChI is InChI=1S/C18H36O2.C18H34O2.C16H30O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-17H2,1H3,(H,19,20);9-10H,2-8,11-17H2,1H3,(H,19,20);7-8H,2-6,9-15H2,1H3,(H,17,18)/b;10-9-;8-7-.
What are the key properties of (Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid?
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid has a molecular weight of 821.37 g/mol, XLogP of 17.77, 44 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 157299242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).