(1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid

C10H14O4 — CID 738867

IUPAC(1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C10H14O4/c1-5-3-7(9(11)12)8(10(13)14)4-6(5)2/h7-8H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t7-,8-/m1/s1
InChIKeyJCMAJASDGCVYOK-HTQZYQBOSA-N
MW198.22 g/mol
LogP1.52
Rot. Bonds2

About (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid

(1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 738867) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID738867
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C10H14O4/c1-5-3-7(9(11)12)8(10(13)14)4-6(5)2/h7-8H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t7-,8-/m1/s1
InChIKeyJCMAJASDGCVYOK-HTQZYQBOSA-N
XLogP1.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid?
The IUPAC name of (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid (CID 738867) is (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid is CC1=C(C)C[C@@H](C(=O)O)[C@H](C(=O)O)C1.
What is the InChIKey of (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid?
The InChIKey is JCMAJASDGCVYOK-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-3-7(9(11)12)8(10(13)14)4-6(5)2/h7-8H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t7-,8-/m1/s1.
What are the key properties of (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid?
(1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 738867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).