1-(3-bicyclo[3.1.0]hexanyl)-2-(2,4,6-trimethylphenyl)ethanone

C17H22O — CID 114966066

IUPAC1-(3-bicyclo[3.1.0]hexanyl)-2-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(CC(=O)C2CC3CC3C2)c(C)c1
InChIInChI=1S/C17H22O/c1-10-4-11(2)16(12(3)5-10)9-17(18)15-7-13-6-14(13)8-15/h4-5,13-15H,6-9H2,1-3H3
InChIKeyAFNHUXUWSMLIFN-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.77
Rot. Bonds3

About 1-(3-bicyclo[3.1.0]hexanyl)-2-(2,4,6-trimethylphenyl)ethanone

1-(3-bicyclo[3.1.0]hexanyl)-2-(2,4,6-trimethylphenyl)ethanone (PubChem CID 114966066) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-(3-bicyclo[3.1.0]hexanyl)-2-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-bicyclo[3.1.0]hexanyl)-2-(2,4,6-trimethylphenyl)ethanone
PubChem CID114966066
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name1-(3-bicyclo[3.1.0]hexanyl)-2-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(CC(=O)C2CC3CC3C2)c(C)c1
InChIInChI=1S/C17H22O/c1-10-4-11(2)16(12(3)5-10)9-17(18)15-7-13-6-14(13)8-15/h4-5,13-15H,6-9H2,1-3H3
InChIKeyAFNHUXUWSMLIFN-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4,4-difluorocyclohexyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 105085826
1-(4-methoxycyclohexyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 70255424
carbonic acid;1-(2-methylcyclopentyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 70256242
1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone
CID 116582657
methyl 4,5-dihydroxy-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylate
CID 67669498
1-cyclopropyl-3-(2,4,6-trimethylphenyl)propan-1-one
CID 63351672
2-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentan-1-one
CID 70255999
N-hydroxy-2-(2,4,6-trimethylphenyl)acetamide
CID 139860051
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2,6-dimethylphenyl)ethanone
CID 115792612
3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one
CID 79056346
3,4-dihydroxy-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylic acid
CID 67668004
3-methyl-3-piperidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one
CID 79051553

Frequently Asked Questions

What is the IUPAC name of 1-(3-bicyclo[3.1.0]hexanyl)-2-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 1-(3-bicyclo[3.1.0]hexanyl)-2-(2,4,6-trimethylphenyl)ethanone (CID 114966066) is 1-(3-bicyclo[3.1.0]hexanyl)-2-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 1-(3-bicyclo[3.1.0]hexanyl)-2-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 1-(3-bicyclo[3.1.0]hexanyl)-2-(2,4,6-trimethylphenyl)ethanone is Cc1cc(C)c(CC(=O)C2CC3CC3C2)c(C)c1.
What is the InChIKey of 1-(3-bicyclo[3.1.0]hexanyl)-2-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is AFNHUXUWSMLIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O/c1-10-4-11(2)16(12(3)5-10)9-17(18)15-7-13-6-14(13)8-15/h4-5,13-15H,6-9H2,1-3H3.
What are the key properties of 1-(3-bicyclo[3.1.0]hexanyl)-2-(2,4,6-trimethylphenyl)ethanone?
1-(3-bicyclo[3.1.0]hexanyl)-2-(2,4,6-trimethylphenyl)ethanone has a molecular weight of 242.36 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bicyclo[3.1.0]hexanyl)-2-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 114966066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).