(3,4-dimethylcyclohexa-2,4-dien-1-yl)-(3,4-dimethylphenyl)methanone

C17H20O — CID 59877848

IUPAC(3,4-dimethylcyclohexa-2,4-dien-1-yl)-(3,4-dimethylphenyl)methanone
SMILESCC1=CCC(C(=O)c2ccc(C)c(C)c2)C=C1C
InChIInChI=1S/C17H20O/c1-11-5-7-15(9-13(11)3)17(18)16-8-6-12(2)14(4)10-16/h5-7,9-10,16H,8H2,1-4H3
InChIKeyRBJOFNNZWKNBNI-UHFFFAOYSA-N
MW240.35 g/mol
LogP4.40
Rot. Bonds2

About (3,4-dimethylcyclohexa-2,4-dien-1-yl)-(3,4-dimethylphenyl)methanone

(3,4-dimethylcyclohexa-2,4-dien-1-yl)-(3,4-dimethylphenyl)methanone (PubChem CID 59877848) has the molecular formula C17H20O and a molecular weight of 240.35 g/mol. Its IUPAC name is (3,4-dimethylcyclohexa-2,4-dien-1-yl)-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name(3,4-dimethylcyclohexa-2,4-dien-1-yl)-(3,4-dimethylphenyl)methanone
PubChem CID59877848
Molecular FormulaC17H20O
Molecular Weight240.35 g/mol
Exact Mass240.15
IUPAC Name(3,4-dimethylcyclohexa-2,4-dien-1-yl)-(3,4-dimethylphenyl)methanone
SMILESCC1=CCC(C(=O)c2ccc(C)c(C)c2)C=C1C
InChIInChI=1S/C17H20O/c1-11-5-7-15(9-13(11)3)17(18)16-8-6-12(2)14(4)10-16/h5-7,9-10,16H,8H2,1-4H3
InChIKeyRBJOFNNZWKNBNI-UHFFFAOYSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

cis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid
CID 53471360
(3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone
CID 115385802
(3,4-dimethylphenyl)-[(2R)-pyrrolidin-2-yl]methanone
CID 42076609
[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]cyclohexa-1,5-dien-1-yl] 3,4-dimethylbenzoate
CID 163728001
(3,4-dimethylphenyl)-(1,4-dithian-2-yl)methanone
CID 79973595
(3,4-dimethylphenyl)-(1-hydroxycyclopentyl)methanone
CID 103447660
(3-aminocyclohexyl)-(3,4-dimethylphenyl)methanone
CID 116568873
azepan-2-yl-(3,4-dimethylphenyl)methanone
CID 116582591
3,4-dimethylbenzoyl chloride;methane
CID 155746404
1-(3,4-dimethylphenyl)-2-(ethylamino)ethanone
CID 82101255
(3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone
CID 115386032
2-(1-adamantylamino)-1-(3,4-dimethylphenyl)ethanone
CID 82101287

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexa-2,4-dien-1-yl)-(3,4-dimethylphenyl)methanone?
The IUPAC name of (3,4-dimethylcyclohexa-2,4-dien-1-yl)-(3,4-dimethylphenyl)methanone (CID 59877848) is (3,4-dimethylcyclohexa-2,4-dien-1-yl)-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for (3,4-dimethylcyclohexa-2,4-dien-1-yl)-(3,4-dimethylphenyl)methanone?
The canonical SMILES for (3,4-dimethylcyclohexa-2,4-dien-1-yl)-(3,4-dimethylphenyl)methanone is CC1=CCC(C(=O)c2ccc(C)c(C)c2)C=C1C.
What is the InChIKey of (3,4-dimethylcyclohexa-2,4-dien-1-yl)-(3,4-dimethylphenyl)methanone?
The InChIKey is RBJOFNNZWKNBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O/c1-11-5-7-15(9-13(11)3)17(18)16-8-6-12(2)14(4)10-16/h5-7,9-10,16H,8H2,1-4H3.
What are the key properties of (3,4-dimethylcyclohexa-2,4-dien-1-yl)-(3,4-dimethylphenyl)methanone?
(3,4-dimethylcyclohexa-2,4-dien-1-yl)-(3,4-dimethylphenyl)methanone has a molecular weight of 240.35 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexa-2,4-dien-1-yl)-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 59877848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).