methyl (E)-11-methyloctadec-12-enoate

C20H38O2 — CID 91692524

IUPACmethyl (E)-11-methyloctadec-12-enoate
SMILESCCCCC/C=C/C(C)CCCCCCCCCC(=O)OC
InChIInChI=1S/C20H38O2/c1-4-5-6-10-13-16-19(2)17-14-11-8-7-9-12-15-18-20(21)22-3/h13,16,19H,4-12,14-15,17-18H2,1-3H3/b16-13+
InChIKeyFNCRUMDNSQYSFR-DTQAZKPQSA-N
MW310.52 g/mol
LogP6.44
Rot. Bonds15

About methyl (E)-11-methyloctadec-12-enoate

methyl (E)-11-methyloctadec-12-enoate (PubChem CID 91692524) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is methyl (E)-11-methyloctadec-12-enoate.

Molecular Properties

Compound Namemethyl (E)-11-methyloctadec-12-enoate
PubChem CID91692524
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Namemethyl (E)-11-methyloctadec-12-enoate
SMILESCCCCC/C=C/C(C)CCCCCCCCCC(=O)OC
InChIInChI=1S/C20H38O2/c1-4-5-6-10-13-16-19(2)17-14-11-8-7-9-12-15-18-20(21)22-3/h13,16,19H,4-12,14-15,17-18H2,1-3H3/b16-13+
InChIKeyFNCRUMDNSQYSFR-DTQAZKPQSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.44
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)-11-methyloctadec-12-enoate?
The IUPAC name of methyl (E)-11-methyloctadec-12-enoate (CID 91692524) is methyl (E)-11-methyloctadec-12-enoate.
What is the SMILES notation for methyl (E)-11-methyloctadec-12-enoate?
The canonical SMILES for methyl (E)-11-methyloctadec-12-enoate is CCCCC/C=C/C(C)CCCCCCCCCC(=O)OC.
What is the InChIKey of methyl (E)-11-methyloctadec-12-enoate?
The InChIKey is FNCRUMDNSQYSFR-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H38O2/c1-4-5-6-10-13-16-19(2)17-14-11-8-7-9-12-15-18-20(21)22-3/h13,16,19H,4-12,14-15,17-18H2,1-3H3/b16-13+.
What are the key properties of methyl (E)-11-methyloctadec-12-enoate?
methyl (E)-11-methyloctadec-12-enoate has a molecular weight of 310.52 g/mol, XLogP of 6.44, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-11-methyloctadec-12-enoate is sourced from PubChem (CID 91692524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).