4,4-bis(3-methylphenyl)cyclohex-2-en-1-one

C20H20O — CID 54188104

IUPAC4,4-bis(3-methylphenyl)cyclohex-2-en-1-one
SMILESCc1cccc(C2(c3cccc(C)c3)C=CC(=O)CC2)c1
InChIInChI=1S/C20H20O/c1-15-5-3-7-17(13-15)20(11-9-19(21)10-12-20)18-8-4-6-16(2)14-18/h3-9,11,13-14H,10,12H2,1-2H3
InChIKeyPGNRUDSXTZSZON-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.51
Rot. Bonds2

About 4,4-bis(3-methylphenyl)cyclohex-2-en-1-one

4,4-bis(3-methylphenyl)cyclohex-2-en-1-one (PubChem CID 54188104) has the molecular formula C20H20O and a molecular weight of 276.38 g/mol. Its IUPAC name is 4,4-bis(3-methylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-bis(3-methylphenyl)cyclohex-2-en-1-one
PubChem CID54188104
Molecular FormulaC20H20O
Molecular Weight276.38 g/mol
Exact Mass276.15
IUPAC Name4,4-bis(3-methylphenyl)cyclohex-2-en-1-one
SMILESCc1cccc(C2(c3cccc(C)c3)C=CC(=O)CC2)c1
InChIInChI=1S/C20H20O/c1-15-5-3-7-17(13-15)20(11-9-19(21)10-12-20)18-8-4-6-16(2)14-18/h3-9,11,13-14H,10,12H2,1-2H3
InChIKeyPGNRUDSXTZSZON-UHFFFAOYSA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(3-methylphenyl)cyclohex-2-en-1-one?
The IUPAC name of 4,4-bis(3-methylphenyl)cyclohex-2-en-1-one (CID 54188104) is 4,4-bis(3-methylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4,4-bis(3-methylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 4,4-bis(3-methylphenyl)cyclohex-2-en-1-one is Cc1cccc(C2(c3cccc(C)c3)C=CC(=O)CC2)c1.
What is the InChIKey of 4,4-bis(3-methylphenyl)cyclohex-2-en-1-one?
The InChIKey is PGNRUDSXTZSZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O/c1-15-5-3-7-17(13-15)20(11-9-19(21)10-12-20)18-8-4-6-16(2)14-18/h3-9,11,13-14H,10,12H2,1-2H3.
What are the key properties of 4,4-bis(3-methylphenyl)cyclohex-2-en-1-one?
4,4-bis(3-methylphenyl)cyclohex-2-en-1-one has a molecular weight of 276.38 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(3-methylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 54188104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).