(1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid

C9H14O4 — CID 92643804

IUPAC(1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid
SMILESC[C@@H]1CC[C@@H](C(=O)O)[C@@H](C(=O)O)C1
InChIInChI=1S/C9H14O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h5-7H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-,7+/m1/s1
InChIKeyYWVFNWVZBAWOOY-QYNIQEEDSA-N
MW186.21 g/mol
LogP1.21
Rot. Bonds2

About (1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid

(1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid (PubChem CID 92643804) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid
PubChem CID92643804
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid
SMILESC[C@@H]1CC[C@@H](C(=O)O)[C@@H](C(=O)O)C1
InChIInChI=1S/C9H14O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h5-7H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-,7+/m1/s1
InChIKeyYWVFNWVZBAWOOY-QYNIQEEDSA-N
XLogP1.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2S,4R)-4-methylcyclohexane-1,2-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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid?
The IUPAC name of (1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid (CID 92643804) is (1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid is C[C@@H]1CC[C@@H](C(=O)O)[C@@H](C(=O)O)C1.
What is the InChIKey of (1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid?
The InChIKey is YWVFNWVZBAWOOY-QYNIQEEDSA-N. The full InChI is InChI=1S/C9H14O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h5-7H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-,7+/m1/s1.
What are the key properties of (1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid?
(1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 92643804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).