1-acetyl-4-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid

C19H26O3 — CID 18977488

IUPAC1-acetyl-4-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid
SMILESCC(=O)C1(C(=O)O)CCC(C)CC1c1c(C)cc(C)cc1C
InChIInChI=1S/C19H26O3/c1-11-6-7-19(15(5)20,18(21)22)16(10-11)17-13(3)8-12(2)9-14(17)4/h8-9,11,16H,6-7,10H2,1-5H3,(H,21,22)
InChIKeyASMGWBYAXUEQIT-UHFFFAOYSA-N
MW302.41 g/mol
LogP4.18
Rot. Bonds3

About 1-acetyl-4-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid

1-acetyl-4-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 18977488) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 1-acetyl-4-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-4-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid
PubChem CID18977488
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name1-acetyl-4-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid
SMILESCC(=O)C1(C(=O)O)CCC(C)CC1c1c(C)cc(C)cc1C
InChIInChI=1S/C19H26O3/c1-11-6-7-19(15(5)20,18(21)22)16(10-11)17-13(3)8-12(2)9-14(17)4/h8-9,11,16H,6-7,10H2,1-5H3,(H,21,22)
InChIKeyASMGWBYAXUEQIT-UHFFFAOYSA-N
XLogP4.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.18
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

1-acetyl-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylic acid
CID 18977506
4-methyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 65395327
ethyl 1-acetyl-4-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate
CID 67669720
2-(2-fluoro-4,6-dimethylphenyl)cyclobutane-1-carboxylic acid
CID 106882833
1-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242913
3-methyl-1-[(2,4,6-trimethylphenyl)methyl]cyclopentan-1-ol
CID 64514526
1-(2-amino-3,5-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid
CID 106702438
1-[(2,4-dimethylbenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43341465
(3S)-8-methyl-4-(2,4,6-trimethylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657962
2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid
CID 139760976
1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095203
1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid
CID 79050444

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-acetyl-4-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid (CID 18977488) is 1-acetyl-4-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-acetyl-4-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-acetyl-4-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid is CC(=O)C1(C(=O)O)CCC(C)CC1c1c(C)cc(C)cc1C.
What is the InChIKey of 1-acetyl-4-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is ASMGWBYAXUEQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-11-6-7-19(15(5)20,18(21)22)16(10-11)17-13(3)8-12(2)9-14(17)4/h8-9,11,16H,6-7,10H2,1-5H3,(H,21,22).
What are the key properties of 1-acetyl-4-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid?
1-acetyl-4-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 302.41 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-methyl-2-(2,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18977488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).