1-(4-carboxy-2-hydroxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H18O5 — CID 70017394

IUPAC1-(4-carboxy-2-hydroxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)CCC(O)CC12C=CC(CC1C(=O)O)C2
InChIInChI=1S/C13H18O5/c14-9(1-2-11(15)16)7-13-4-3-8(6-13)5-10(13)12(17)18/h3-4,8-10,14H,1-2,5-7H2,(H,15,16)(H,17,18)
InChIKeySOCVXMHPMCJBDT-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.27
Rot. Bonds6

About 1-(4-carboxy-2-hydroxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

1-(4-carboxy-2-hydroxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 70017394) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-(4-carboxy-2-hydroxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-carboxy-2-hydroxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID70017394
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name1-(4-carboxy-2-hydroxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)CCC(O)CC12C=CC(CC1C(=O)O)C2
InChIInChI=1S/C13H18O5/c14-9(1-2-11(15)16)7-13-4-3-8(6-13)5-10(13)12(17)18/h3-4,8-10,14H,1-2,5-7H2,(H,15,16)(H,17,18)
InChIKeySOCVXMHPMCJBDT-UHFFFAOYSA-N
XLogP1.27
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.27
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 1-(4-carboxy-2-hydroxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 1-(4-carboxy-2-hydroxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 70017394) is 1-(4-carboxy-2-hydroxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 1-(4-carboxy-2-hydroxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 1-(4-carboxy-2-hydroxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)CCC(O)CC12C=CC(CC1C(=O)O)C2.
What is the InChIKey of 1-(4-carboxy-2-hydroxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SOCVXMHPMCJBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c14-9(1-2-11(15)16)7-13-4-3-8(6-13)5-10(13)12(17)18/h3-4,8-10,14H,1-2,5-7H2,(H,15,16)(H,17,18).
What are the key properties of 1-(4-carboxy-2-hydroxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
1-(4-carboxy-2-hydroxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carboxy-2-hydroxybutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 70017394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).