(1R,2S)-1-methylcyclohex-4-ene-1,2-dicarboxylic acid

C9H12O4 — CID 18610443

IUPAC(1R,2S)-1-methylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESC[C@@]1(C(=O)O)CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C9H12O4/c1-9(8(12)13)5-3-2-4-6(9)7(10)11/h2-3,6H,4-5H2,1H3,(H,10,11)(H,12,13)/t6-,9-/m1/s1
InChIKeyIIOYAXLMGNWCQN-HZGVNTEJSA-N
MW184.19 g/mol
LogP1.13
Rot. Bonds2

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

(1R,2S)-1-methylcyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 18610443) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1R,2S)-1-methylcyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S)-1-methylcyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID18610443
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(1R,2S)-1-methylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESC[C@@]1(C(=O)O)CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C9H12O4/c1-9(8(12)13)5-3-2-4-6(9)7(10)11/h2-3,6H,4-5H2,1H3,(H,10,11)(H,12,13)/t6-,9-/m1/s1
InChIKeyIIOYAXLMGNWCQN-HZGVNTEJSA-N
XLogP1.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Tetrahydrophthalic acid
CID 16823
4-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl ester
CID 24124
4-Methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 263032
4-Cyclohexene-1,2-dicarboxylic acid, cis-
CID 504243
2-(2-Octen-1-yl)butanedioic acid
CID 3080890
6-Methylcyclohex-3-ene-1-carboxylic acid
CID 221278
3,5-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 219945
1-Methylcyclohex-3-ene-1-carboxylic acid
CID 86046
Tetraallylsuccinic acid
CID 15932745
3,6-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 2832711
2-Methylcyclohex-3-ene-1-carboxylic acid
CID 199676
6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid
CID 139522

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-methylcyclohex-4-ene-1,2-dicarboxylic acid?
The IUPAC name of (1R,2S)-1-methylcyclohex-4-ene-1,2-dicarboxylic acid (CID 18610443) is (1R,2S)-1-methylcyclohex-4-ene-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2S)-1-methylcyclohex-4-ene-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2S)-1-methylcyclohex-4-ene-1,2-dicarboxylic acid is C[C@@]1(C(=O)O)CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1R,2S)-1-methylcyclohex-4-ene-1,2-dicarboxylic acid?
The InChIKey is IIOYAXLMGNWCQN-HZGVNTEJSA-N. The full InChI is InChI=1S/C9H12O4/c1-9(8(12)13)5-3-2-4-6(9)7(10)11/h2-3,6H,4-5H2,1H3,(H,10,11)(H,12,13)/t6-,9-/m1/s1.
What are the key properties of (1R,2S)-1-methylcyclohex-4-ene-1,2-dicarboxylic acid?
(1R,2S)-1-methylcyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-methylcyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 18610443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).