4,4-diethyl-1-methylcyclohexane-1-carboxylic acid

C12H22O2 — CID 167456662

IUPAC4,4-diethyl-1-methylcyclohexane-1-carboxylic acid
SMILESCCC1(CC)CCC(C)(C(=O)O)CC1
InChIInChI=1S/C12H22O2/c1-4-12(5-2)8-6-11(3,7-9-12)10(13)14/h4-9H2,1-3H3,(H,13,14)
InChIKeyNBXWZBJJZVTXCV-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.46
Rot. Bonds3

About 4,4-diethyl-1-methylcyclohexane-1-carboxylic acid

4,4-diethyl-1-methylcyclohexane-1-carboxylic acid (PubChem CID 167456662) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4,4-diethyl-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-diethyl-1-methylcyclohexane-1-carboxylic acid
PubChem CID167456662
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4,4-diethyl-1-methylcyclohexane-1-carboxylic acid
SMILESCCC1(CC)CCC(C)(C(=O)O)CC1
InChIInChI=1S/C12H22O2/c1-4-12(5-2)8-6-11(3,7-9-12)10(13)14/h4-9H2,1-3H3,(H,13,14)
InChIKeyNBXWZBJJZVTXCV-UHFFFAOYSA-N
XLogP3.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4,4-diethyl-1-methylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid
CID 4227726
1-[4-(aminomethyl)-4-ethyl-1-methylcyclohexyl]propan-1-one
CID 143342094
1-methylcyclohexane-1-carboxylic acid;(1-methylcyclohexyl)methanol
CID 157371740
1,1-diethylcyclopropane;ethane;propane
CID 162386463
4-methyl-1-propylpiperidine-4-carboxylic acid
CID 23389278
1,3-dimethylcyclobutane-1,3-dicarboxylic acid
CID 13026828
3-ethyl-8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 118342997
3-(1-ethylcyclopropyl)-2-sulfanylidenepropanoic acid
CID 88643398
4-cyclopropyl-1-methylcyclohexane-1-carboxylic acid
CID 175206014
5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid
CID 129120880
1,6,6-trimethylcycloundecane-1-carboxylic acid
CID 70908763
2-(1-ethylcyclopropyl)acetamide
CID 67691253

Frequently Asked Questions

What is the IUPAC name of 4,4-diethyl-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4,4-diethyl-1-methylcyclohexane-1-carboxylic acid (CID 167456662) is 4,4-diethyl-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4,4-diethyl-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4,4-diethyl-1-methylcyclohexane-1-carboxylic acid is CCC1(CC)CCC(C)(C(=O)O)CC1.
What is the InChIKey of 4,4-diethyl-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is NBXWZBJJZVTXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-12(5-2)8-6-11(3,7-9-12)10(13)14/h4-9H2,1-3H3,(H,13,14).
What are the key properties of 4,4-diethyl-1-methylcyclohexane-1-carboxylic acid?
4,4-diethyl-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 198.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 167456662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).