potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate

C18H33KO2 — CID 71309848

IUPACpotassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
SMILESCCCCCCCC/C=C/[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)[O-].[K+]
InChIInChI=1S/C18H34O2.K/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);/q;+1/p-1/b10-9+;/i11+1,12+1,16+1,17+1,18+1;
InChIKeyMLICVSDCCDDWMD-JTXHVOEVSA-M
MW325.52 g/mol
LogP1.78
Rot. Bonds15

About potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate

potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate (PubChem CID 71309848) has the molecular formula C18H33KO2 and a molecular weight of 325.52 g/mol. Its IUPAC name is potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate.

Molecular Properties

Compound Namepotassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
PubChem CID71309848
Molecular FormulaC18H33KO2
Molecular Weight325.52 g/mol
Exact Mass325.23
IUPAC Namepotassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
SMILESCCCCCCCC/C=C/[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)[O-].[K+]
InChIInChI=1S/C18H34O2.K/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);/q;+1/p-1/b10-9+;/i11+1,12+1,16+1,17+1,18+1;
InChIKeyMLICVSDCCDDWMD-JTXHVOEVSA-M
XLogP1.78
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 51.78
H-Bond Donors ≤ 50
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

(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
iron(3+);(Z)-octadec-9-enoate
CID 22297787
tris(octadec-9-enoate);thulium(3+)
CID 173065522
lithium (Z)-octadec-9-enoate
CID 23673654
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
copper bis((Z)-octadec-11-enoate)
CID 175691872
copper bis((Z)-octadec-9-enoate)
CID 6436661
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426
erbium(3+);tris((Z)-octadec-11-enoate)
CID 175691885
tris((Z)-icos-9-enoate);indium(3+)
CID 175691542

Frequently Asked Questions

What is the IUPAC name of potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate?
The IUPAC name of potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate (CID 71309848) is potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate.
What is the SMILES notation for potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate?
The canonical SMILES for potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate is CCCCCCCC/C=C/[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)[O-].[K+].
What is the InChIKey of potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate?
The InChIKey is MLICVSDCCDDWMD-JTXHVOEVSA-M. The full InChI is InChI=1S/C18H34O2.K/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);/q;+1/p-1/b10-9+;/i11+1,12+1,16+1,17+1,18+1;.
What are the key properties of potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate?
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate has a molecular weight of 325.52 g/mol, XLogP of 1.78, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate is sourced from PubChem (CID 71309848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).