(Z)-(1,2,3,7,8-13C5)octadec-9-enoic acid

C18H34O2 — CID 117064632

IUPAC(Z)-(1,2,3,7,8-13C5)octadec-9-enoic acid
SMILESCCCCCCCC/C=C\[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)O
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/i11+1,12+1,16+1,17+1,18+1
InChIKeyZQPPMHVWECSIRJ-TWKVKCSCSA-N
MW287.43 g/mol
LogP6.11
Rot. Bonds15

About (Z)-(1,2,3,7,8-13C5)octadec-9-enoic acid

(Z)-(1,2,3,7,8-13C5)octadec-9-enoic acid (PubChem CID 117064632) has the molecular formula C18H34O2 and a molecular weight of 287.43 g/mol. Its IUPAC name is (Z)-(1,2,3,7,8-13C5)octadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-(1,2,3,7,8-13C5)octadec-9-enoic acid
PubChem CID117064632
Molecular FormulaC18H34O2
Molecular Weight287.43 g/mol
Exact Mass287.27
IUPAC Name(Z)-(1,2,3,7,8-13C5)octadec-9-enoic acid
SMILESCCCCCCCC/C=C\[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)O
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/i11+1,12+1,16+1,17+1,18+1
InChIKeyZQPPMHVWECSIRJ-TWKVKCSCSA-N
XLogP6.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.43
LogP ≤ 56.11
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 (Z)-(1,2,3,7,8-13C5)octadec-9-enoic acid?
The IUPAC name of (Z)-(1,2,3,7,8-13C5)octadec-9-enoic acid (CID 117064632) is (Z)-(1,2,3,7,8-13C5)octadec-9-enoic acid.
What is the SMILES notation for (Z)-(1,2,3,7,8-13C5)octadec-9-enoic acid?
The canonical SMILES for (Z)-(1,2,3,7,8-13C5)octadec-9-enoic acid is CCCCCCCC/C=C\[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)O.
What is the InChIKey of (Z)-(1,2,3,7,8-13C5)octadec-9-enoic acid?
The InChIKey is ZQPPMHVWECSIRJ-TWKVKCSCSA-N. The full InChI is InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/i11+1,12+1,16+1,17+1,18+1.
What are the key properties of (Z)-(1,2,3,7,8-13C5)octadec-9-enoic acid?
(Z)-(1,2,3,7,8-13C5)octadec-9-enoic acid has a molecular weight of 287.43 g/mol, XLogP of 6.11, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(1,2,3,7,8-13C5)octadec-9-enoic acid is sourced from PubChem (CID 117064632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).