(1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate

C10H12O4-2 — CID 11871326

IUPAC(1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
SMILESCC1=C[C@@H](C)[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1
InChIInChI=1S/C10H14O4/c1-5-3-6(2)8(10(13)14)7(4-5)9(11)12/h3,6-8H,4H2,1-2H3,(H,11,12)(H,13,14)/p-2/t6-,7+,8-/m1/s1
InChIKeyZSVDBGWHEBFPNB-GJMOJQLCSA-L
MW196.20 g/mol
LogP-1.30
Rot. Bonds2

About (1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate

(1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 11871326) has the molecular formula C10H12O4-2 and a molecular weight of 196.20 g/mol. Its IUPAC name is (1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name(1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID11871326
Molecular FormulaC10H12O4-2
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
SMILESCC1=C[C@@H](C)[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1
InChIInChI=1S/C10H14O4/c1-5-3-6(2)8(10(13)14)7(4-5)9(11)12/h3,6-8H,4H2,1-2H3,(H,11,12)(H,13,14)/p-2/t6-,7+,8-/m1/s1
InChIKeyZSVDBGWHEBFPNB-GJMOJQLCSA-L
XLogP-1.30
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 7071592
(1R,5R,6R)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate
CID 11907506
(1S,2R,6S)-2,4-dimethyl-6-(pyridin-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 7058231
6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2867460
1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one
CID 174793746
1,3-dimethyl-4,5-bis(prop-1-en-2-yl)cyclohexene
CID 58674044
1-(3,5,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
CID 71327435
(1R,2R,6R)-2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 11880056
(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 787405
[(6-acetyl-3,5-dimethylcyclohex-3-ene-1-carbonyl)amino] hydrogen sulfite
CID 163439772
(1R,2S,3R,4S)-4-methyl-5-oxo-3-phenylcyclohexane-1,2-dicarboxylate
CID 6946149
1,3,4,5-tetramethylcyclohexene
CID 12751050

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of (1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate (CID 11871326) is (1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for (1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for (1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate is CC1=C[C@@H](C)[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1.
What is the InChIKey of (1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is ZSVDBGWHEBFPNB-GJMOJQLCSA-L. The full InChI is InChI=1S/C10H14O4/c1-5-3-6(2)8(10(13)14)7(4-5)9(11)12/h3,6-8H,4H2,1-2H3,(H,11,12)(H,13,14)/p-2/t6-,7+,8-/m1/s1.
What are the key properties of (1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate?
(1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 196.20 g/mol, XLogP of -1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 11871326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).