3-(2-methylprop-2-enyl)-4-phenylcyclohex-3-en-1-one

C16H18O — CID 134858705

IUPAC3-(2-methylprop-2-enyl)-4-phenylcyclohex-3-en-1-one
SMILESC=C(C)CC1=C(c2ccccc2)CCC(=O)C1
InChIInChI=1S/C16H18O/c1-12(2)10-14-11-15(17)8-9-16(14)13-6-4-3-5-7-13/h3-7H,1,8-11H2,2H3
InChIKeyIHGLYQMPBGJRMO-UHFFFAOYSA-N
MW226.32 g/mol
LogP4.16
Rot. Bonds3

About 3-(2-methylprop-2-enyl)-4-phenylcyclohex-3-en-1-one

3-(2-methylprop-2-enyl)-4-phenylcyclohex-3-en-1-one (PubChem CID 134858705) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(2-methylprop-2-enyl)-4-phenylcyclohex-3-en-1-one.

Molecular Properties

Compound Name3-(2-methylprop-2-enyl)-4-phenylcyclohex-3-en-1-one
PubChem CID134858705
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name3-(2-methylprop-2-enyl)-4-phenylcyclohex-3-en-1-one
SMILESC=C(C)CC1=C(c2ccccc2)CCC(=O)C1
InChIInChI=1S/C16H18O/c1-12(2)10-14-11-15(17)8-9-16(14)13-6-4-3-5-7-13/h3-7H,1,8-11H2,2H3
InChIKeyIHGLYQMPBGJRMO-UHFFFAOYSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 54.16
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

3-methyl-4-phenylcyclopent-3-en-1-one
CID 58657939
2-methyl-4-(2-methylprop-2-enyl)-1-phenylbenzene
CID 146002696
methyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate
CID 118679821
1,2-bis(2-methylprop-2-enyl)cycloocta-1,5-diene;ruthenium
CID 173117449
1-methyl-4-(2-methylprop-2-enyl)-3,5-diphenylpyrazole
CID 135065600
(2,5-dioxopyrrolidin-1-yl) 2-(4-phenylphenyl)acetate
CID 19969059
1-ethyl-2-(2-methylprop-2-enyl)cyclobutene
CID 143714583
1-(2-methylprop-2-enoxy)piperidine-2,4-dione
CID 131173030
(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(2-phenylcyclohexen-1-yl)acetate
CID 70350890
3-phenyl-5-propan-2-ylidenecyclopent-2-en-1-one
CID 10888885
2-benzoyl-3-phenylcyclopent-2-en-1-one
CID 15207511
2-(2-methylprop-2-enyl)pyridine
CID 12534227

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enyl)-4-phenylcyclohex-3-en-1-one?
The IUPAC name of 3-(2-methylprop-2-enyl)-4-phenylcyclohex-3-en-1-one (CID 134858705) is 3-(2-methylprop-2-enyl)-4-phenylcyclohex-3-en-1-one.
What is the SMILES notation for 3-(2-methylprop-2-enyl)-4-phenylcyclohex-3-en-1-one?
The canonical SMILES for 3-(2-methylprop-2-enyl)-4-phenylcyclohex-3-en-1-one is C=C(C)CC1=C(c2ccccc2)CCC(=O)C1.
What is the InChIKey of 3-(2-methylprop-2-enyl)-4-phenylcyclohex-3-en-1-one?
The InChIKey is IHGLYQMPBGJRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O/c1-12(2)10-14-11-15(17)8-9-16(14)13-6-4-3-5-7-13/h3-7H,1,8-11H2,2H3.
What are the key properties of 3-(2-methylprop-2-enyl)-4-phenylcyclohex-3-en-1-one?
3-(2-methylprop-2-enyl)-4-phenylcyclohex-3-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enyl)-4-phenylcyclohex-3-en-1-one is sourced from PubChem (CID 134858705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).