2-(1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C10H14O3 — CID 548792

IUPAC2-(1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(O)C1(C(=O)O)CC2C=CC1C2
InChIInChI=1S/C10H14O3/c1-6(11)10(9(12)13)5-7-2-3-8(10)4-7/h2-3,6-8,11H,4-5H2,1H3,(H,12,13)
InChIKeyJSQULYVSQBPPTI-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.03
Rot. Bonds2

About 2-(1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

2-(1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 548792) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name2-(1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID548792
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-(1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(O)C1(C(=O)O)CC2C=CC1C2
InChIInChI=1S/C10H14O3/c1-6(11)10(9(12)13)5-7-2-3-8(10)4-7/h2-3,6-8,11H,4-5H2,1H3,(H,12,13)
InChIKeyJSQULYVSQBPPTI-UHFFFAOYSA-N
XLogP1.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.03
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 2-(1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 2-(1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 548792) is 2-(1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 2-(1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 2-(1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(O)C1(C(=O)O)CC2C=CC1C2.
What is the InChIKey of 2-(1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JSQULYVSQBPPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6(11)10(9(12)13)5-7-2-3-8(10)4-7/h2-3,6-8,11H,4-5H2,1H3,(H,12,13).
What are the key properties of 2-(1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
2-(1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 548792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).