Cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid

Name: Cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₉H₁₄O₄ — CID 118663309

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACcis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid

SMILESCO[C@H]1CC(=O)CC[C@]1(C)C(=O)O

InChIInChI=1S/C9H14O4/c1-9(8(11)12)4-3-6(10)5-7(9)13-2/h7H,3-5H2,1-2H3,(H,11,12)/t7-,9-/m0/s1

InChIKeyCDRXCHYOHYFBDH-CBAPKCEASA-N

MW186.21 g/mol

LogP0.85

Rot. Bonds2

About Cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid

Cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid (PubChem CID 118663309) has the molecular formula C₉H₁₄O₄ and a molecular weight of 186.21 g/mol. Its IUPAC name is cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name	Cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid
PubChem CID	118663309
Molecular Formula	C₉H₁₄O₄
Molecular Weight	186.21 g/mol
Exact Mass	186.09
IUPAC Name	cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid
SMILES	CO[C@H]1CC(=O)CC[C@]1(C)C(=O)O
InChI	InChI=1S/C9H14O4/c1-9(8(11)12)4-3-6(10)5-7(9)13-2/h7H,3-5H2,1-2H3,(H,11,12)/t7-,9-/m0/s1
InChIKey	CDRXCHYOHYFBDH-CBAPKCEASA-N
XLogP	0.85
TPSA	63.60 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	2
Heavy Atoms	13
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	186.21
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid?

The IUPAC name of Cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid (CID 118663309) is cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid.

What is the SMILES notation for Cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid?

The canonical SMILES for Cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid is CO[C@H]1CC(=O)CC[C@]1(C)C(=O)O.

What is the InChIKey of Cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid?

The InChIKey is CDRXCHYOHYFBDH-CBAPKCEASA-N. The full InChI is InChI=1S/C9H14O4/c1-9(8(11)12)4-3-6(10)5-7(9)13-2/h7H,3-5H2,1-2H3,(H,11,12)/t7-,9-/m0/s1.

What are the key properties of Cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid?

Cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 118663309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118663309 — identifiers, structure, computed properties (public domain)

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