methyl (E)-octadec-12-enoate

C19H36O2 — CID 5364503

IUPACmethyl (E)-octadec-12-enoate
SMILESCCCCC/C=C/CCCCCCCCCCC(=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/h7-8H,3-6,9-18H2,1-2H3/b8-7+
InChIKeyLMWAESDDOGRMOK-BQYQJAHWSA-N
MW296.50 g/mol
LogP6.20
Rot. Bonds15

About methyl (E)-octadec-12-enoate

methyl (E)-octadec-12-enoate (PubChem CID 5364503) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is methyl (E)-octadec-12-enoate.

Molecular Properties

Compound Namemethyl (E)-octadec-12-enoate
PubChem CID5364503
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Namemethyl (E)-octadec-12-enoate
SMILESCCCCC/C=C/CCCCCCCCCCC(=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/h7-8H,3-6,9-18H2,1-2H3/b8-7+
InChIKeyLMWAESDDOGRMOK-BQYQJAHWSA-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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Related Compounds

methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl dodec-5-enoate
CID 86010951
methyl (E)-hexadec-11-enoate
CID 5364696
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl octadeca-6,9-dienoate
CID 549027
methyl icosa-8,11,14-trienoate
CID 519411
acetaldehyde;methyl nonadecanoate;methyl (E)-nonadec-10-enoate;methyl octadecanoate;methyl (Z)-octadec-9-enoate
CID 161011113

Frequently Asked Questions

What is the IUPAC name of methyl (E)-octadec-12-enoate?
The IUPAC name of methyl (E)-octadec-12-enoate (CID 5364503) is methyl (E)-octadec-12-enoate.
What is the SMILES notation for methyl (E)-octadec-12-enoate?
The canonical SMILES for methyl (E)-octadec-12-enoate is CCCCC/C=C/CCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl (E)-octadec-12-enoate?
The InChIKey is LMWAESDDOGRMOK-BQYQJAHWSA-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/h7-8H,3-6,9-18H2,1-2H3/b8-7+.
What are the key properties of methyl (E)-octadec-12-enoate?
methyl (E)-octadec-12-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-12-enoate is sourced from PubChem (CID 5364503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).