2,4,4-trimethyl-3-[10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]cyclohex-2-en-1-one

C28H36O2 — CID 54205469

IUPAC2,4,4-trimethyl-3-[10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]cyclohex-2-en-1-one
SMILESCC1=C(C=CC=CC=CC=CC=CC2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O
InChIInChI=1S/C28H36O2/c1-21-23(27(3,4)19-17-25(21)29)15-13-11-9-7-8-10-12-14-16-24-22(2)26(30)18-20-28(24,5)6/h7-16H,17-20H2,1-6H3
InChIKeyPSELIXCVDHUETL-UHFFFAOYSA-N
MW404.59 g/mol
LogP7.18
Rot. Bonds6

About 2,4,4-trimethyl-3-[10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]cyclohex-2-en-1-one

2,4,4-trimethyl-3-[10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]cyclohex-2-en-1-one (PubChem CID 54205469) has the molecular formula C28H36O2 and a molecular weight of 404.59 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-[10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,4,4-trimethyl-3-[10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]cyclohex-2-en-1-one
PubChem CID54205469
Molecular FormulaC28H36O2
Molecular Weight404.59 g/mol
Exact Mass404.27
IUPAC Name2,4,4-trimethyl-3-[10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]cyclohex-2-en-1-one
SMILESCC1=C(C=CC=CC=CC=CC=CC2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O
InChIInChI=1S/C28H36O2/c1-21-23(27(3,4)19-17-25(21)29)15-13-11-9-7-8-10-12-14-16-24-22(2)26(30)18-20-28(24,5)6/h7-16H,17-20H2,1-6H3
InChIKeyPSELIXCVDHUETL-UHFFFAOYSA-N
XLogP7.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,4,4-trimethyl-3-[10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]cyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 54402789
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
5-methyl-5-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethenyl]oxolan-2-one
CID 163091806
3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 10561687
3-[(3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 173455687
(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
(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
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
tert-butyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 73310521
(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-[(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

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3-[10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]cyclohex-2-en-1-one?
The IUPAC name of 2,4,4-trimethyl-3-[10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]cyclohex-2-en-1-one (CID 54205469) is 2,4,4-trimethyl-3-[10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2,4,4-trimethyl-3-[10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]cyclohex-2-en-1-one?
The canonical SMILES for 2,4,4-trimethyl-3-[10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]cyclohex-2-en-1-one is CC1=C(C=CC=CC=CC=CC=CC2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O.
What is the InChIKey of 2,4,4-trimethyl-3-[10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]cyclohex-2-en-1-one?
The InChIKey is PSELIXCVDHUETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O2/c1-21-23(27(3,4)19-17-25(21)29)15-13-11-9-7-8-10-12-14-16-24-22(2)26(30)18-20-28(24,5)6/h7-16H,17-20H2,1-6H3.
What are the key properties of 2,4,4-trimethyl-3-[10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]cyclohex-2-en-1-one?
2,4,4-trimethyl-3-[10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]cyclohex-2-en-1-one has a molecular weight of 404.59 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-3-[10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 54205469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).