2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one

C23H34O — CID 143285180

IUPAC2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(C)(C)C)C(C)(C)CCC1=O
InChIInChI=1S/C23H34O/c1-17(10-9-11-18(2)16-22(4,5)6)12-13-20-19(3)21(24)14-15-23(20,7)8/h9-13,16H,14-15H2,1-8H3/b11-9+,13-12+,17-10+,18-16+
InChIKeyMWUYZRLZZQZJJR-GJGPKCTFSA-N
MW326.52 g/mol
LogP6.74
Rot. Bonds4

About 2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one

2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one (PubChem CID 143285180) has the molecular formula C23H34O and a molecular weight of 326.52 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one
PubChem CID143285180
Molecular FormulaC23H34O
Molecular Weight326.52 g/mol
Exact Mass326.26
IUPAC Name2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(C)(C)C)C(C)(C)CCC1=O
InChIInChI=1S/C23H34O/c1-17(10-9-11-18(2)16-22(4,5)6)12-13-20-19(3)21(24)14-15-23(20,7)8/h9-13,16H,14-15H2,1-8H3/b11-9+,13-12+,17-10+,18-16+
InChIKeyMWUYZRLZZQZJJR-GJGPKCTFSA-N
XLogP6.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one with MolForge

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Related Compounds

2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 5281227
(2E,4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)undeca-2,4,6,8,10-pentaenoic acid
CID 100976828
tert-butyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 73310521
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 71749631
3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 57369186
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 102508145
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 87443667
(6R)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 121489474
[3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 54524403
(5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 163036396
(5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 163036395
3-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 177419906

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one?
The IUPAC name of 2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one (CID 143285180) is 2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one?
The canonical SMILES for 2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(C)(C)C)C(C)(C)CCC1=O.
What is the InChIKey of 2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one?
The InChIKey is MWUYZRLZZQZJJR-GJGPKCTFSA-N. The full InChI is InChI=1S/C23H34O/c1-17(10-9-11-18(2)16-22(4,5)6)12-13-20-19(3)21(24)14-15-23(20,7)8/h9-13,16H,14-15H2,1-8H3/b11-9+,13-12+,17-10+,18-16+.
What are the key properties of 2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one?
2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one has a molecular weight of 326.52 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 143285180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).