2,3,4-trimethyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-one

C30H50O — CID 10410233

IUPAC2,3,4-trimethyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CCC1(C)C(C)CCC(=O)C1C
InChIInChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)21-22-30(8)27(6)19-20-29(31)28(30)7/h13-15,18,27-28H,9-12,16-17,19-22H2,1-8H3/b24-14+,25-18+,26-15+
InChIKeyNCOSIJSSLOKKEM-IEYWHCGYSA-N
MW426.73 g/mol
LogP9.55
Rot. Bonds12

About 2,3,4-trimethyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-one

2,3,4-trimethyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-one (PubChem CID 10410233) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is 2,3,4-trimethyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-one.

Molecular Properties

Compound Name2,3,4-trimethyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-one
PubChem CID10410233
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name2,3,4-trimethyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CCC1(C)C(C)CCC(=O)C1C
InChIInChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)21-22-30(8)27(6)19-20-29(31)28(30)7/h13-15,18,27-28H,9-12,16-17,19-22H2,1-8H3/b24-14+,25-18+,26-15+
InChIKeyNCOSIJSSLOKKEM-IEYWHCGYSA-N
XLogP9.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,3,4-trimethyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-one?
The IUPAC name of 2,3,4-trimethyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-one (CID 10410233) is 2,3,4-trimethyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-one.
What is the SMILES notation for 2,3,4-trimethyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-one?
The canonical SMILES for 2,3,4-trimethyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CCC1(C)C(C)CCC(=O)C1C.
What is the InChIKey of 2,3,4-trimethyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-one?
The InChIKey is NCOSIJSSLOKKEM-IEYWHCGYSA-N. The full InChI is InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)21-22-30(8)27(6)19-20-29(31)28(30)7/h13-15,18,27-28H,9-12,16-17,19-22H2,1-8H3/b24-14+,25-18+,26-15+.
What are the key properties of 2,3,4-trimethyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-one?
2,3,4-trimethyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-one has a molecular weight of 426.73 g/mol, XLogP of 9.55, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-one is sourced from PubChem (CID 10410233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).