2-methyl-1-(4-methylphenyl)-2-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]propan-1-one

C21H28O — CID 23659548

IUPAC2-methyl-1-(4-methylphenyl)-2-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]propan-1-one
SMILESC=C(C)[C@H]1CC=C(C)[C@@H](C(C)(C)C(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C21H28O/c1-14(2)18-12-9-16(4)19(13-18)21(5,6)20(22)17-10-7-15(3)8-11-17/h7-11,18-19H,1,12-13H2,2-6H3/t18-,19-/m0/s1
InChIKeyJHOHEFUFFWSNNN-OALUTQOASA-N
MW296.45 g/mol
LogP5.75
Rot. Bonds4

About 2-methyl-1-(4-methylphenyl)-2-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]propan-1-one

2-methyl-1-(4-methylphenyl)-2-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]propan-1-one (PubChem CID 23659548) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-methyl-1-(4-methylphenyl)-2-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-methylphenyl)-2-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]propan-1-one
PubChem CID23659548
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name2-methyl-1-(4-methylphenyl)-2-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]propan-1-one
SMILESC=C(C)[C@H]1CC=C(C)[C@@H](C(C)(C)C(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C21H28O/c1-14(2)18-12-9-16(4)19(13-18)21(5,6)20(22)17-10-7-15(3)8-11-17/h7-11,18-19H,1,12-13H2,2-6H3/t18-,19-/m0/s1
InChIKeyJHOHEFUFFWSNNN-OALUTQOASA-N
XLogP5.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.75
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

2-methyl-2-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)propanenitrile
CID 140603206
(4R)-6-(2-isocyanopropan-2-yl)-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 123301417
(4S,6R)-6-ethenoxy-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 14889719
ethyl (5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carboxylate
CID 102015354
(4S,6R)-6-chloro-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 11789656
4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
CID 5410881
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-methylbenzoate
CID 101152307
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylprop-2-enoate
CID 118478440
dimethyl 2-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]propanedioate
CID 11821550
2,2-dimethyl-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-one
CID 169026631
(3-aminocyclopentyl)-(4-methylphenyl)methanone
CID 116587095
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] nitrite
CID 169007971

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylphenyl)-2-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-(4-methylphenyl)-2-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]propan-1-one (CID 23659548) is 2-methyl-1-(4-methylphenyl)-2-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-(4-methylphenyl)-2-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-(4-methylphenyl)-2-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]propan-1-one is C=C(C)[C@H]1CC=C(C)[C@@H](C(C)(C)C(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 2-methyl-1-(4-methylphenyl)-2-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]propan-1-one?
The InChIKey is JHOHEFUFFWSNNN-OALUTQOASA-N. The full InChI is InChI=1S/C21H28O/c1-14(2)18-12-9-16(4)19(13-18)21(5,6)20(22)17-10-7-15(3)8-11-17/h7-11,18-19H,1,12-13H2,2-6H3/t18-,19-/m0/s1.
What are the key properties of 2-methyl-1-(4-methylphenyl)-2-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]propan-1-one?
2-methyl-1-(4-methylphenyl)-2-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]propan-1-one has a molecular weight of 296.45 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylphenyl)-2-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]propan-1-one is sourced from PubChem (CID 23659548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).