butyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate

C13H20O3 — CID 155012156

IUPACbutyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESCCCCOC(=O)CC1CC2C=CC1C2O
InChIInChI=1S/C13H20O3/c1-2-3-6-16-12(14)8-10-7-9-4-5-11(10)13(9)15/h4-5,9-11,13,15H,2-3,6-8H2,1H3
InChIKeyIZJSCJTXCKEEPL-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.90
Rot. Bonds5

About butyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate

butyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate (PubChem CID 155012156) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is butyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate.

Molecular Properties

Compound Namebutyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate
PubChem CID155012156
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namebutyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESCCCCOC(=O)CC1CC2C=CC1C2O
InChIInChI=1S/C13H20O3/c1-2-3-6-16-12(14)8-10-7-9-4-5-11(10)13(9)15/h4-5,9-11,13,15H,2-3,6-8H2,1H3
InChIKeyIZJSCJTXCKEEPL-UHFFFAOYSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 butyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The IUPAC name of butyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate (CID 155012156) is butyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate.
What is the SMILES notation for butyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The canonical SMILES for butyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate is CCCCOC(=O)CC1CC2C=CC1C2O.
What is the InChIKey of butyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate?
The InChIKey is IZJSCJTXCKEEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-3-6-16-12(14)8-10-7-9-4-5-11(10)13(9)15/h4-5,9-11,13,15H,2-3,6-8H2,1H3.
What are the key properties of butyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate?
butyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate has a molecular weight of 224.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate is sourced from PubChem (CID 155012156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).