[4,5-dimethyl-2-(2-methylprop-1-enyl)-6-phenylcyclohex-3-en-1-yl]-phenylmethanone

C25H28O — CID 22331029

IUPAC[4,5-dimethyl-2-(2-methylprop-1-enyl)-6-phenylcyclohex-3-en-1-yl]-phenylmethanone
SMILESCC(C)=CC1C=C(C)C(C)C(c2ccccc2)C1C(=O)c1ccccc1
InChIInChI=1S/C25H28O/c1-17(2)15-22-16-18(3)19(4)23(20-11-7-5-8-12-20)24(22)25(26)21-13-9-6-10-14-21/h5-16,19,22-24H,1-4H3
InChIKeyGJENINOYNNXUER-UHFFFAOYSA-N
MW344.50 g/mol
LogP6.45
Rot. Bonds4

About [4,5-dimethyl-2-(2-methylprop-1-enyl)-6-phenylcyclohex-3-en-1-yl]-phenylmethanone

[4,5-dimethyl-2-(2-methylprop-1-enyl)-6-phenylcyclohex-3-en-1-yl]-phenylmethanone (PubChem CID 22331029) has the molecular formula C25H28O and a molecular weight of 344.50 g/mol. Its IUPAC name is [4,5-dimethyl-2-(2-methylprop-1-enyl)-6-phenylcyclohex-3-en-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4,5-dimethyl-2-(2-methylprop-1-enyl)-6-phenylcyclohex-3-en-1-yl]-phenylmethanone
PubChem CID22331029
Molecular FormulaC25H28O
Molecular Weight344.50 g/mol
Exact Mass344.21
IUPAC Name[4,5-dimethyl-2-(2-methylprop-1-enyl)-6-phenylcyclohex-3-en-1-yl]-phenylmethanone
SMILESCC(C)=CC1C=C(C)C(C)C(c2ccccc2)C1C(=O)c1ccccc1
InChIInChI=1S/C25H28O/c1-17(2)15-22-16-18(3)19(4)23(20-11-7-5-8-12-20)24(22)25(26)21-13-9-6-10-14-21/h5-16,19,22-24H,1-4H3
InChIKeyGJENINOYNNXUER-UHFFFAOYSA-N
XLogP6.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-phenylmethanone
CID 23243414
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
[(1R,2R)-2-benzoyl-3-(4-methylphenyl)cyclopropyl]-phenylmethanone
CID 102521707
(4aS,5R,8R,8aR)-5,6-dimethyl-8-(2-methylprop-1-enyl)-2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione
CID 7114598
2-benzoyl-4-methyl-3-phenylcyclobutan-1-one
CID 20723879
4-[(2S,3R)-2,3-diphenylcyclopropanecarbonyl]benzoic acid
CID 11156987
phenyl-[(1S,8R,9S,10R)-10-phenyl-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]methanone
CID 154708999
1-[(2R,3S)-2,3-diphenylcyclopropyl]ethanone
CID 101070996
phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 99951737
[(1S,2R,3S)-2-(benzenesulfonyl)-3-phenylcyclopropyl]-phenylmethanone
CID 15419338
(1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate
CID 6946149
2-(2-benzoyl-3-phenylcyclopropyl)acetyl chloride
CID 72801553

Frequently Asked Questions

What is the IUPAC name of [4,5-dimethyl-2-(2-methylprop-1-enyl)-6-phenylcyclohex-3-en-1-yl]-phenylmethanone?
The IUPAC name of [4,5-dimethyl-2-(2-methylprop-1-enyl)-6-phenylcyclohex-3-en-1-yl]-phenylmethanone (CID 22331029) is [4,5-dimethyl-2-(2-methylprop-1-enyl)-6-phenylcyclohex-3-en-1-yl]-phenylmethanone.
What is the SMILES notation for [4,5-dimethyl-2-(2-methylprop-1-enyl)-6-phenylcyclohex-3-en-1-yl]-phenylmethanone?
The canonical SMILES for [4,5-dimethyl-2-(2-methylprop-1-enyl)-6-phenylcyclohex-3-en-1-yl]-phenylmethanone is CC(C)=CC1C=C(C)C(C)C(c2ccccc2)C1C(=O)c1ccccc1.
What is the InChIKey of [4,5-dimethyl-2-(2-methylprop-1-enyl)-6-phenylcyclohex-3-en-1-yl]-phenylmethanone?
The InChIKey is GJENINOYNNXUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O/c1-17(2)15-22-16-18(3)19(4)23(20-11-7-5-8-12-20)24(22)25(26)21-13-9-6-10-14-21/h5-16,19,22-24H,1-4H3.
What are the key properties of [4,5-dimethyl-2-(2-methylprop-1-enyl)-6-phenylcyclohex-3-en-1-yl]-phenylmethanone?
[4,5-dimethyl-2-(2-methylprop-1-enyl)-6-phenylcyclohex-3-en-1-yl]-phenylmethanone has a molecular weight of 344.50 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dimethyl-2-(2-methylprop-1-enyl)-6-phenylcyclohex-3-en-1-yl]-phenylmethanone is sourced from PubChem (CID 22331029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).