(E,12S)-12-methyltetradec-5-en-4-one

C15H28O — CID 122480212

IUPAC(E,12S)-12-methyltetradec-5-en-4-one
SMILESCCCC(=O)/C=C/CCCCC[C@@H](C)CC
InChIInChI=1S/C15H28O/c1-4-11-15(16)13-10-8-6-7-9-12-14(3)5-2/h10,13-14H,4-9,11-12H2,1-3H3/b13-10+/t14-/m0/s1
InChIKeyCOPUWGLYSKYECR-UELRPHRMSA-N
MW224.39 g/mol
LogP4.91
Rot. Bonds10

About (E,12S)-12-methyltetradec-5-en-4-one

(E,12S)-12-methyltetradec-5-en-4-one (PubChem CID 122480212) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is (E,12S)-12-methyltetradec-5-en-4-one.

Molecular Properties

Compound Name(E,12S)-12-methyltetradec-5-en-4-one
PubChem CID122480212
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name(E,12S)-12-methyltetradec-5-en-4-one
SMILESCCCC(=O)/C=C/CCCCC[C@@H](C)CC
InChIInChI=1S/C15H28O/c1-4-11-15(16)13-10-8-6-7-9-12-14(3)5-2/h10,13-14H,4-9,11-12H2,1-3H3/b13-10+/t14-/m0/s1
InChIKeyCOPUWGLYSKYECR-UELRPHRMSA-N
XLogP4.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(16S)-16-methyloctadeca-5,9-dienoic acid
CID 162859481
10-methylheptadec-2-enoic acid
CID 176885853
(Z,14S)-14-methylhexadec-9-enoic acid
CID 163004277
(E)-henicos-9-en-11-one
CID 6366356
(Z)-hexadec-9-en-8-one
CID 134907163
(E)-14-methylhexadec-8-enal
CID 6073809
henicos-9-en-11-one
CID 3023243
(E)-icos-11-en-10-one
CID 101359358
methyl (Z,14R)-14-methylhexadec-7-enoate
CID 170988097
2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid
CID 174214794
(5Z,9Z,12Z,15Z,18Z,21Z,34S)-34-methylhexatriaconta-5,9,12,15,18,21-hexaenoic acid
CID 52921771
17-methylnonadecyl docos-13-enoate
CID 166097923

Frequently Asked Questions

What is the IUPAC name of (E,12S)-12-methyltetradec-5-en-4-one?
The IUPAC name of (E,12S)-12-methyltetradec-5-en-4-one (CID 122480212) is (E,12S)-12-methyltetradec-5-en-4-one.
What is the SMILES notation for (E,12S)-12-methyltetradec-5-en-4-one?
The canonical SMILES for (E,12S)-12-methyltetradec-5-en-4-one is CCCC(=O)/C=C/CCCCC[C@@H](C)CC.
What is the InChIKey of (E,12S)-12-methyltetradec-5-en-4-one?
The InChIKey is COPUWGLYSKYECR-UELRPHRMSA-N. The full InChI is InChI=1S/C15H28O/c1-4-11-15(16)13-10-8-6-7-9-12-14(3)5-2/h10,13-14H,4-9,11-12H2,1-3H3/b13-10+/t14-/m0/s1.
What are the key properties of (E,12S)-12-methyltetradec-5-en-4-one?
(E,12S)-12-methyltetradec-5-en-4-one has a molecular weight of 224.39 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,12S)-12-methyltetradec-5-en-4-one is sourced from PubChem (CID 122480212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).