2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid

C18H24O3 — CID 139760976

IUPAC2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(C)c(CC(=O)C2(C(=O)O)CC(C)C2C)c(C)c1
InChIInChI=1S/C18H24O3/c1-10-6-11(2)15(12(3)7-10)8-16(19)18(17(20)21)9-13(4)14(18)5/h6-7,13-14H,8-9H2,1-5H3,(H,20,21)
InChIKeyROUFRDBCHAINFA-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.47
Rot. Bonds4

About 2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid

2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid (PubChem CID 139760976) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid
PubChem CID139760976
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(C)c(CC(=O)C2(C(=O)O)CC(C)C2C)c(C)c1
InChIInChI=1S/C18H24O3/c1-10-6-11(2)15(12(3)7-10)8-16(19)18(17(20)21)9-13(4)14(18)5/h6-7,13-14H,8-9H2,1-5H3,(H,20,21)
InChIKeyROUFRDBCHAINFA-UHFFFAOYSA-N
XLogP3.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydroxy-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylic acid
CID 67668004
ethyl 3,4-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate
CID 67668505
1-(1-bicyclo[4.1.0]heptanyl)-2-(2,4,6-trimethylphenyl)ethanone;carbonic acid
CID 70256977
carbonic acid;1-(2-methylcyclopentyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 70256242
4-methyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 65395327
methyl 1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate
CID 67668185
1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid
CID 54542229
methyl 2-[3,4-dimethyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate
CID 22124244
1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone
CID 116582657
1-(1-ethoxycyclopentyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 116747686
(1R,5S)-3-[2-(2,4,6-trimethylphenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135110128
1-(4,4-difluorocyclohexyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 105085826

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid (CID 139760976) is 2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid is Cc1cc(C)c(CC(=O)C2(C(=O)O)CC(C)C2C)c(C)c1.
What is the InChIKey of 2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid?
The InChIKey is ROUFRDBCHAINFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-10-6-11(2)15(12(3)7-10)8-16(19)18(17(20)21)9-13(4)14(18)5/h6-7,13-14H,8-9H2,1-5H3,(H,20,21).
What are the key properties of 2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid?
2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 139760976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).