(1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid

C9H12O4 — CID 98091255

IUPAC(1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESC[C@@H]1C=CC[C@H](C(=O)O)[C@H]1C(=O)O
InChIInChI=1S/C9H12O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-3,5-7H,4H2,1H3,(H,10,11)(H,12,13)/t5-,6+,7+/m1/s1
InChIKeyZPRXNOLDOXHXIQ-VQVTYTSYSA-N
MW184.19 g/mol
LogP0.98
Rot. Bonds2

About (1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid

(1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 98091255) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID98091255
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESC[C@@H]1C=CC[C@H](C(=O)O)[C@H]1C(=O)O
InChIInChI=1S/C9H12O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-3,5-7H,4H2,1H3,(H,10,11)(H,12,13)/t5-,6+,7+/m1/s1
InChIKeyZPRXNOLDOXHXIQ-VQVTYTSYSA-N
XLogP0.98
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 ≤ 50.98
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

(1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid
CID 144904032
2-methyl-6-pentan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 175835677
(1S,2R,6R)-6-(carboxyamino)-2-methylcyclohex-3-ene-1-carboxylic acid
CID 130252868
6-[(4-bromo-2,6-dimethylphenyl)carbamoyl]-5-methylcyclohex-3-ene-1-carboxylic acid
CID 23795811
dipropyl 3-methylcyclohex-4-ene-1,2-dicarboxylate
CID 66938232
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
3-hexylcyclohex-4-ene-1,2-dicarboxylic acid
CID 154117013
(6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid
CID 89078018
calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride
CID 175524215
(5S)-bicyclo[3.1.0]hex-2-ene-6-carboxylic acid
CID 138580530
diethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate;4-methylcyclohex-4-ene-1,3-dicarboxylic acid
CID 158393327
2-(dichloromethyl)cyclopent-3-ene-1-carboxylic acid
CID 76520107

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid?
The IUPAC name of (1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid (CID 98091255) is (1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid is C[C@@H]1C=CC[C@H](C(=O)O)[C@H]1C(=O)O.
What is the InChIKey of (1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid?
The InChIKey is ZPRXNOLDOXHXIQ-VQVTYTSYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-3,5-7H,4H2,1H3,(H,10,11)(H,12,13)/t5-,6+,7+/m1/s1.
What are the key properties of (1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid?
(1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 98091255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).