(1S,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid

C11H16O4 — CID 792887

IUPAC(1S,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid
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)/t8-,9-/m0/s1
InChIKeyOAKIBDGEEQFWHU-IUCAKERBSA-N
MW212.24 g/mol
LogP1.76
Rot. Bonds3

About (1S,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid

(1S,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 792887) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1S,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID792887
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1S,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid
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)/t8-,9-/m0/s1
InChIKeyOAKIBDGEEQFWHU-IUCAKERBSA-N
XLogP1.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.76
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 (1S,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid?
The IUPAC name of (1S,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid (CID 792887) is (1S,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid is CC(C)C1=CC[C@H](C(=O)O)[C@@H](C(=O)O)C1.
What is the InChIKey of (1S,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid?
The InChIKey is OAKIBDGEEQFWHU-IUCAKERBSA-N. 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)/t8-,9-/m0/s1.
What are the key properties of (1S,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid?
(1S,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 792887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).