2-(oxolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H16O3 — CID 70170848

IUPAC2-(oxolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1(C2CCCO2)CC2C=CC1C2
InChIInChI=1S/C12H16O3/c13-11(14)12(10-2-1-5-15-10)7-8-3-4-9(12)6-8/h3-4,8-10H,1-2,5-7H2,(H,13,14)
InChIKeySWRCKMSKZQXMGW-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.83
Rot. Bonds2

About 2-(oxolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

2-(oxolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 70170848) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(oxolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name2-(oxolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID70170848
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-(oxolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1(C2CCCO2)CC2C=CC1C2
InChIInChI=1S/C12H16O3/c13-11(14)12(10-2-1-5-15-10)7-8-3-4-9(12)6-8/h3-4,8-10H,1-2,5-7H2,(H,13,14)
InChIKeySWRCKMSKZQXMGW-UHFFFAOYSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
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-(oxolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 2-(oxolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 70170848) is 2-(oxolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 2-(oxolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 2-(oxolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1(C2CCCO2)CC2C=CC1C2.
What is the InChIKey of 2-(oxolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SWRCKMSKZQXMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-11(14)12(10-2-1-5-15-10)7-8-3-4-9(12)6-8/h3-4,8-10H,1-2,5-7H2,(H,13,14).
What are the key properties of 2-(oxolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
2-(oxolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 208.26 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 70170848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).