methyl (E)-octadec-9-enoate

C19H36O2 — CID 5280590

IUPACmethyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10+
InChIKeyQYDYPVFESGNLHU-ZHACJKMWSA-N
MW296.50 g/mol
LogP6.20
Rot. Bonds15

About methyl (E)-octadec-9-enoate

methyl (E)-octadec-9-enoate (PubChem CID 5280590) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is methyl (E)-octadec-9-enoate.

Molecular Properties

Compound Namemethyl (E)-octadec-9-enoate
PubChem CID5280590
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Namemethyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10+
InChIKeyQYDYPVFESGNLHU-ZHACJKMWSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.20
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-octadec-9-enoate?
The IUPAC name of methyl (E)-octadec-9-enoate (CID 5280590) is methyl (E)-octadec-9-enoate.
What is the SMILES notation for methyl (E)-octadec-9-enoate?
The canonical SMILES for methyl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OC.
What is the InChIKey of methyl (E)-octadec-9-enoate?
The InChIKey is QYDYPVFESGNLHU-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10+.
What are the key properties of methyl (E)-octadec-9-enoate?
methyl (E)-octadec-9-enoate has a molecular weight of 296.50 g/mol, XLogP of 6.20, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-octadec-9-enoate is sourced from PubChem (CID 5280590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).