2,2-diethylcyclohexane-1,4-dicarboxylic acid

C12H20O4 — CID 139838187

IUPAC2,2-diethylcyclohexane-1,4-dicarboxylic acid
SMILESCCC1(CC)CC(C(=O)O)CCC1C(=O)O
InChIInChI=1S/C12H20O4/c1-3-12(4-2)7-8(10(13)14)5-6-9(12)11(15)16/h8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeySNIWXPFJLUIYGU-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.38
Rot. Bonds4

About 2,2-diethylcyclohexane-1,4-dicarboxylic acid

2,2-diethylcyclohexane-1,4-dicarboxylic acid (PubChem CID 139838187) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2,2-diethylcyclohexane-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2,2-diethylcyclohexane-1,4-dicarboxylic acid
PubChem CID139838187
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2,2-diethylcyclohexane-1,4-dicarboxylic acid
SMILESCCC1(CC)CC(C(=O)O)CCC1C(=O)O
InChIInChI=1S/C12H20O4/c1-3-12(4-2)7-8(10(13)14)5-6-9(12)11(15)16/h8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeySNIWXPFJLUIYGU-UHFFFAOYSA-N
XLogP2.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,2-diethylcyclohexane-1,4-dicarboxylic 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

(1S)-1-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87456882
(2R)-2-ethyl-2-methylcyclopropane-1-carboxylic acid
CID 134970541
4,4-diethylpyrrolidine-3-carboxylic acid
CID 63939611
2,2-dimethylcyclopentane-1,3-dicarboxylic acid
CID 5315650
(1S)-2,2-bis(chloromethyl)cyclopropane-1-carboxylic acid
CID 139535592
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
cyclopropanecarboxylic acid;ethylcyclopropane
CID 70624610
2,2,6,6-tetraethyl-1-hydroxypiperidine-4-carboxylic acid
CID 176571405
(3R)-1-(1-ethylcyclobutanecarbonyl)piperidine-3-carboxylic acid
CID 124576606
(1R,3S,4S)-3-amino-4-tert-butyl-3-methylcyclohexane-1-carboxylic acid
CID 101110280
2-ethyl-2-methoxycyclopropane-1-carboxylic acid
CID 58709426
4-ethylcyclohexane-1-carboxylic acid;hydrochloride
CID 67721587

Frequently Asked Questions

What is the IUPAC name of 2,2-diethylcyclohexane-1,4-dicarboxylic acid?
The IUPAC name of 2,2-diethylcyclohexane-1,4-dicarboxylic acid (CID 139838187) is 2,2-diethylcyclohexane-1,4-dicarboxylic acid.
What is the SMILES notation for 2,2-diethylcyclohexane-1,4-dicarboxylic acid?
The canonical SMILES for 2,2-diethylcyclohexane-1,4-dicarboxylic acid is CCC1(CC)CC(C(=O)O)CCC1C(=O)O.
What is the InChIKey of 2,2-diethylcyclohexane-1,4-dicarboxylic acid?
The InChIKey is SNIWXPFJLUIYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-12(4-2)7-8(10(13)14)5-6-9(12)11(15)16/h8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2,2-diethylcyclohexane-1,4-dicarboxylic acid?
2,2-diethylcyclohexane-1,4-dicarboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethylcyclohexane-1,4-dicarboxylic acid is sourced from PubChem (CID 139838187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).