2-(1-hydroxyethyl)cyclohex-3-ene-1,2-dicarboxylic acid

C10H14O5 — CID 174434146

IUPAC2-(1-hydroxyethyl)cyclohex-3-ene-1,2-dicarboxylic acid
SMILESCC(O)C1(C(=O)O)C=CCCC1C(=O)O
InChIInChI=1S/C10H14O5/c1-6(11)10(9(14)15)5-3-2-4-7(10)8(12)13/h3,5-7,11H,2,4H2,1H3,(H,12,13)(H,14,15)
InChIKeyVEQLLCWQJHBRDK-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.49
Rot. Bonds3

About 2-(1-hydroxyethyl)cyclohex-3-ene-1,2-dicarboxylic acid

2-(1-hydroxyethyl)cyclohex-3-ene-1,2-dicarboxylic acid (PubChem CID 174434146) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)cyclohex-3-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name2-(1-hydroxyethyl)cyclohex-3-ene-1,2-dicarboxylic acid
PubChem CID174434146
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name2-(1-hydroxyethyl)cyclohex-3-ene-1,2-dicarboxylic acid
SMILESCC(O)C1(C(=O)O)C=CCCC1C(=O)O
InChIInChI=1S/C10H14O5/c1-6(11)10(9(14)15)5-3-2-4-7(10)8(12)13/h3,5-7,11H,2,4H2,1H3,(H,12,13)(H,14,15)
InChIKeyVEQLLCWQJHBRDK-UHFFFAOYSA-N
XLogP0.49
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-(1-hydroxyethyl)cyclohex-3-ene-1,2-dicarboxylic acid?
The IUPAC name of 2-(1-hydroxyethyl)cyclohex-3-ene-1,2-dicarboxylic acid (CID 174434146) is 2-(1-hydroxyethyl)cyclohex-3-ene-1,2-dicarboxylic acid.
What is the SMILES notation for 2-(1-hydroxyethyl)cyclohex-3-ene-1,2-dicarboxylic acid?
The canonical SMILES for 2-(1-hydroxyethyl)cyclohex-3-ene-1,2-dicarboxylic acid is CC(O)C1(C(=O)O)C=CCCC1C(=O)O.
What is the InChIKey of 2-(1-hydroxyethyl)cyclohex-3-ene-1,2-dicarboxylic acid?
The InChIKey is VEQLLCWQJHBRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-6(11)10(9(14)15)5-3-2-4-7(10)8(12)13/h3,5-7,11H,2,4H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-(1-hydroxyethyl)cyclohex-3-ene-1,2-dicarboxylic acid?
2-(1-hydroxyethyl)cyclohex-3-ene-1,2-dicarboxylic acid has a molecular weight of 214.22 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)cyclohex-3-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 174434146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).