2-hydroxyethyl cyclohex-3-ene-1-carboxylate

C9H14O3 — CID 15564249

IUPAC2-hydroxyethyl cyclohex-3-ene-1-carboxylate
SMILESO=C(OCCO)C1CC=CCC1
InChIInChI=1S/C9H14O3/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-2,8,10H,3-7H2
InChIKeyARPMKKVAENGWJD-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.88
Rot. Bonds3

About 2-hydroxyethyl cyclohex-3-ene-1-carboxylate

2-hydroxyethyl cyclohex-3-ene-1-carboxylate (PubChem CID 15564249) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-hydroxyethyl cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl cyclohex-3-ene-1-carboxylate
PubChem CID15564249
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-hydroxyethyl cyclohex-3-ene-1-carboxylate
SMILESO=C(OCCO)C1CC=CCC1
InChIInChI=1S/C9H14O3/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-2,8,10H,3-7H2
InChIKeyARPMKKVAENGWJD-UHFFFAOYSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.88
H-Bond Donors ≤ 51
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-hydroxyethyl cyclohex-3-ene-1-carboxylate?
The IUPAC name of 2-hydroxyethyl cyclohex-3-ene-1-carboxylate (CID 15564249) is 2-hydroxyethyl cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 2-hydroxyethyl cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 2-hydroxyethyl cyclohex-3-ene-1-carboxylate is O=C(OCCO)C1CC=CCC1.
What is the InChIKey of 2-hydroxyethyl cyclohex-3-ene-1-carboxylate?
The InChIKey is ARPMKKVAENGWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-2,8,10H,3-7H2.
What are the key properties of 2-hydroxyethyl cyclohex-3-ene-1-carboxylate?
2-hydroxyethyl cyclohex-3-ene-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 15564249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).