(E)-octadec-13-enoate

C18H33O2- — CID 19042742

IUPAC(E)-octadec-13-enoate
SMILESCCCC/C=C/CCCCCCCCCCCC(=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/h5-6H,2-4,7-17H2,1H3,(H,19,20)/p-1/b6-5+
InChIKeyBDLLSHRIFPDGQB-AATRIKPKSA-M
MW281.46 g/mol
LogP4.77
Rot. Bonds15

About (E)-octadec-13-enoate

(E)-octadec-13-enoate (PubChem CID 19042742) has the molecular formula C18H33O2- and a molecular weight of 281.46 g/mol. Its IUPAC name is (E)-octadec-13-enoate.

Molecular Properties

Compound Name(E)-octadec-13-enoate
PubChem CID19042742
Molecular FormulaC18H33O2-
Molecular Weight281.46 g/mol
Exact Mass281.25
IUPAC Name(E)-octadec-13-enoate
SMILESCCCC/C=C/CCCCCCCCCCCC(=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/h5-6H,2-4,7-17H2,1H3,(H,19,20)/p-1/b6-5+
InChIKeyBDLLSHRIFPDGQB-AATRIKPKSA-M
XLogP4.77
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 54.77
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

(Z)-tetradec-9-enoate
CID 5461014
lanthanum(3+);tris((Z)-tetradec-9-enoate)
CID 158310142
icosa-5,15-dienoate
CID 57350570
(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
(5E,15Z)-icosa-5,15-dienoate
CID 154825312
tris(octadec-9-enoate);thulium(3+)
CID 173065522
iron(3+);(Z)-octadec-9-enoate
CID 22297787
lithium (Z)-octadec-9-enoate
CID 23673654
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426

Frequently Asked Questions

What is the IUPAC name of (E)-octadec-13-enoate?
The IUPAC name of (E)-octadec-13-enoate (CID 19042742) is (E)-octadec-13-enoate.
What is the SMILES notation for (E)-octadec-13-enoate?
The canonical SMILES for (E)-octadec-13-enoate is CCCC/C=C/CCCCCCCCCCCC(=O)[O-].
What is the InChIKey of (E)-octadec-13-enoate?
The InChIKey is BDLLSHRIFPDGQB-AATRIKPKSA-M. 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/h5-6H,2-4,7-17H2,1H3,(H,19,20)/p-1/b6-5+.
What are the key properties of (E)-octadec-13-enoate?
(E)-octadec-13-enoate has a molecular weight of 281.46 g/mol, XLogP of 4.77, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-octadec-13-enoate is sourced from PubChem (CID 19042742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).