(1R,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylate

C11H14O4-2 — CID 7392130

IUPAC(1R,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylate
SMILESCC(C)C1=CC[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1
InChIInChI=1S/C11H16O4/c1-6(2)7-3-4-8(10(12)13)9(5-7)11(14)15/h3,6,8-9H,4-5H2,1-2H3,(H,12,13)(H,14,15)/p-2/t8-,9+/m1/s1
InChIKeyOAKIBDGEEQFWHU-BDAKNGLRSA-L
MW210.23 g/mol
LogP-0.91
Rot. Bonds3

About (1R,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylate

(1R,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 7392130) has the molecular formula C11H14O4-2 and a molecular weight of 210.23 g/mol. Its IUPAC name is (1R,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name(1R,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID7392130
Molecular FormulaC11H14O4-2
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(1R,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylate
SMILESCC(C)C1=CC[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1
InChIInChI=1S/C11H16O4/c1-6(2)7-3-4-8(10(12)13)9(5-7)11(14)15/h3,6,8-9H,4-5H2,1-2H3,(H,12,13)(H,14,15)/p-2/t8-,9+/m1/s1
InChIKeyOAKIBDGEEQFWHU-BDAKNGLRSA-L
XLogP-0.91
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S)-4-propan-2-ylcyclohex-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

(1S,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid
CID 792887
cis-(1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 27443852
sodium;cyclohex-4-ene-1,2-dicarboxylate;hydron
CID 70591363
3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744743
(1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate
CID 7064423
5-propan-2-yl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 556585
(1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058212
4-sulfanylcyclohex-4-ene-1,2-dicarboxamide
CID 88830809
dimethyl 4-(6-methylhept-5-en-2-yl)cyclohex-4-ene-1,2-dicarboxylate
CID 163556898
(1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6953281
(1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7349040
cis-(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexane-1-carboxylate
CID 6927821

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of (1R,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylate (CID 7392130) is (1R,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for (1R,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for (1R,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylate is CC(C)C1=CC[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1.
What is the InChIKey of (1R,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is OAKIBDGEEQFWHU-BDAKNGLRSA-L. The full InChI is InChI=1S/C11H16O4/c1-6(2)7-3-4-8(10(12)13)9(5-7)11(14)15/h3,6,8-9H,4-5H2,1-2H3,(H,12,13)(H,14,15)/p-2/t8-,9+/m1/s1.
What are the key properties of (1R,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylate?
(1R,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 210.23 g/mol, XLogP of -0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 7392130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).