3-(4-hydroxybutoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H16O6 — CID 22084466

IUPAC3-(4-hydroxybutoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)OCCCCO
InChIInChI=1S/C12H16O6/c13-5-1-2-6-17-12(16)10-8-4-3-7(18-8)9(10)11(14)15/h3-4,7-10,13H,1-2,5-6H2,(H,14,15)
InChIKeySVXPUHWWZGAWFU-UHFFFAOYSA-N
MW256.25 g/mol
LogP-0.04
Rot. Bonds6

About 3-(4-hydroxybutoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(4-hydroxybutoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 22084466) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-(4-hydroxybutoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxybutoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID22084466
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name3-(4-hydroxybutoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)OCCCCO
InChIInChI=1S/C12H16O6/c13-5-1-2-6-17-12(16)10-8-4-3-7(18-8)9(10)11(14)15/h3-4,7-10,13H,1-2,5-6H2,(H,14,15)
InChIKeySVXPUHWWZGAWFU-UHFFFAOYSA-N
XLogP-0.04
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(4-hydroxybutoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 22084466) is 3-(4-hydroxybutoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxybutoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(4-hydroxybutoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(O2)C1C(=O)OCCCCO.
What is the InChIKey of 3-(4-hydroxybutoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SVXPUHWWZGAWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c13-5-1-2-6-17-12(16)10-8-4-3-7(18-8)9(10)11(14)15/h3-4,7-10,13H,1-2,5-6H2,(H,14,15).
What are the key properties of 3-(4-hydroxybutoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(4-hydroxybutoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 256.25 g/mol, XLogP of -0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 22084466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).