2-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]octanoic acid

C25H38O3 — CID 159234446

IUPAC2-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]octanoic acid
SMILESCCCCCCC(C)(C(=O)O)C1(C(=O)c2c(C)cc(C)cc2C)CCCCC1
InChIInChI=1S/C25H38O3/c1-6-7-8-10-13-24(5,23(27)28)25(14-11-9-12-15-25)22(26)21-19(3)16-18(2)17-20(21)4/h16-17H,6-15H2,1-5H3,(H,27,28)
InChIKeyLEIVVSDXEPWKCM-UHFFFAOYSA-N
MW386.58 g/mol
LogP6.81
Rot. Bonds9

About 2-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]octanoic acid

2-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]octanoic acid (PubChem CID 159234446) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is 2-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]octanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]octanoic acid
PubChem CID159234446
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name2-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]octanoic acid
SMILESCCCCCCC(C)(C(=O)O)C1(C(=O)c2c(C)cc(C)cc2C)CCCCC1
InChIInChI=1S/C25H38O3/c1-6-7-8-10-13-24(5,23(27)28)25(14-11-9-12-15-25)22(26)21-19(3)16-18(2)17-20(21)4/h16-17H,6-15H2,1-5H3,(H,27,28)
InChIKeyLEIVVSDXEPWKCM-UHFFFAOYSA-N
XLogP6.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]hexanoic acid;oxophosphanium
CID 159044686
2,4-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]pentanoic acid;oxophosphanium
CID 158341965
hexyl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium
CID 174400594
2-methyl-2-[5-oxo-5-(2,4,6-trimethylphenyl)pentyl]dodecanoic acid
CID 159864700
oxophosphane;2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]heptanoic acid
CID 174387002
3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane
CID 174400566
2-methoxyethyl 2-phosphoroso-2-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]propaneperoxoate
CID 87923325
2,4-dimethyl-6-octylbenzoic acid
CID 19963890
butan-2-yl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]phosphanium
CID 173194990
2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
[butyl(pentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 22183541
butan-2-yl-oxo-[1-(2,4,6-trimethylbenzoyl)cyclopentyl]phosphanium
CID 173194836

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]octanoic acid?
The IUPAC name of 2-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]octanoic acid (CID 159234446) is 2-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]octanoic acid.
What is the SMILES notation for 2-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]octanoic acid?
The canonical SMILES for 2-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]octanoic acid is CCCCCCC(C)(C(=O)O)C1(C(=O)c2c(C)cc(C)cc2C)CCCCC1.
What is the InChIKey of 2-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]octanoic acid?
The InChIKey is LEIVVSDXEPWKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3/c1-6-7-8-10-13-24(5,23(27)28)25(14-11-9-12-15-25)22(26)21-19(3)16-18(2)17-20(21)4/h16-17H,6-15H2,1-5H3,(H,27,28).
What are the key properties of 2-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]octanoic acid?
2-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]octanoic acid has a molecular weight of 386.58 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]octanoic acid is sourced from PubChem (CID 159234446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).