(1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid

C9H16O2 — CID 7375874

IUPAC(1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid
SMILESC[C@H]1CC[C@@H](C(=O)O)[C@H](C)C1
InChIInChI=1S/C9H16O2/c1-6-3-4-8(9(10)11)7(2)5-6/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7+,8+/m0/s1
InChIKeyKIRAMNZKGBLPTF-XLPZGREQSA-N
MW156.22 g/mol
LogP2.14
Rot. Bonds1

About (1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid

(1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 7375874) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID7375874
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid
SMILESC[C@H]1CC[C@@H](C(=O)O)[C@H](C)C1
InChIInChI=1S/C9H16O2/c1-6-3-4-8(9(10)11)7(2)5-6/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7+,8+/m0/s1
InChIKeyKIRAMNZKGBLPTF-XLPZGREQSA-N
XLogP2.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride
CID 89393215
(1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid
CID 92643804
(1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxamide;ethane
CID 91164443
cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid
CID 22841267
3,6-dimethylcycloheptane-1-carboxylic acid
CID 59898167
(1S,2R,4R)-4-amino-2-methylcyclohexane-1-carboxylic acid
CID 162343513
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
2-carbamoyl-5-methylcyclohexane-1-carboxylic acid
CID 91122566
(1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid
CID 125470813
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
2-methoxycarbonyl-4-methylcyclohexane-1-carboxylic acid
CID 58841229

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid (CID 7375874) is (1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid is C[C@H]1CC[C@@H](C(=O)O)[C@H](C)C1.
What is the InChIKey of (1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is KIRAMNZKGBLPTF-XLPZGREQSA-N. The full InChI is InChI=1S/C9H16O2/c1-6-3-4-8(9(10)11)7(2)5-6/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7+,8+/m0/s1.
What are the key properties of (1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid?
(1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 156.22 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 7375874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).