3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H20O5 — CID 22084482

IUPAC3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)OCCCCCO
InChIInChI=1S/C14H20O5/c15-6-2-1-3-7-19-14(18)12-10-5-4-9(8-10)11(12)13(16)17/h4-5,9-12,15H,1-3,6-8H2,(H,16,17)
InChIKeyRGAMYKBUAUGUPD-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.22
Rot. Bonds7

About 3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 22084482) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID22084482
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)OCCCCCO
InChIInChI=1S/C14H20O5/c15-6-2-1-3-7-19-14(18)12-10-5-4-9(8-10)11(12)13(16)17/h4-5,9-12,15H,1-3,6-8H2,(H,16,17)
InChIKeyRGAMYKBUAUGUPD-UHFFFAOYSA-N
XLogP1.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 22084482) is 3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)OCCCCCO.
What is the InChIKey of 3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is RGAMYKBUAUGUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c15-6-2-1-3-7-19-14(18)12-10-5-4-9(8-10)11(12)13(16)17/h4-5,9-12,15H,1-3,6-8H2,(H,16,17).
What are the key properties of 3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 22084482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).