(1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid

C9H16O3 — CID 125470813

IUPAC(1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid
SMILESCO[C@H]1CC[C@@H](C(=O)O)[C@H](C)C1
InChIInChI=1S/C9H16O3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7+,8-/m1/s1
InChIKeyXEHKFNLUNABMTO-GJMOJQLCSA-N
MW172.22 g/mol
LogP1.52
Rot. Bonds2

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

(1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid (PubChem CID 125470813) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid
PubChem CID125470813
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid
SMILESCO[C@H]1CC[C@@H](C(=O)O)[C@H](C)C1
InChIInChI=1S/C9H16O3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7+,8-/m1/s1
InChIKeyXEHKFNLUNABMTO-GJMOJQLCSA-N
XLogP1.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid (CID 125470813) is (1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid is CO[C@H]1CC[C@@H](C(=O)O)[C@H](C)C1.
What is the InChIKey of (1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is XEHKFNLUNABMTO-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H16O3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7+,8-/m1/s1.
What are the key properties of (1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid?
(1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 172.22 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 125470813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).