1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate

C15H22O5 — CID 22616782

IUPAC1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate
SMILESCC(C)(C)C(O)OC(=O)CC(=O)OC1CC2C=CC1C2
InChIInChI=1S/C15H22O5/c1-15(2,3)14(18)20-13(17)8-12(16)19-11-7-9-4-5-10(11)6-9/h4-5,9-11,14,18H,6-8H2,1-3H3
InChIKeyLWPWQXXJPXQHDV-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.79
Rot. Bonds4

About 1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate

1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate (PubChem CID 22616782) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate.

Molecular Properties

Compound Name1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate
PubChem CID22616782
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate
SMILESCC(C)(C)C(O)OC(=O)CC(=O)OC1CC2C=CC1C2
InChIInChI=1S/C15H22O5/c1-15(2,3)14(18)20-13(17)8-12(16)19-11-7-9-4-5-10(11)6-9/h4-5,9-11,14,18H,6-8H2,1-3H3
InChIKeyLWPWQXXJPXQHDV-UHFFFAOYSA-N
XLogP1.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate 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 1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate?
The IUPAC name of 1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate (CID 22616782) is 1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate.
What is the SMILES notation for 1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate?
The canonical SMILES for 1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate is CC(C)(C)C(O)OC(=O)CC(=O)OC1CC2C=CC1C2.
What is the InChIKey of 1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate?
The InChIKey is LWPWQXXJPXQHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-15(2,3)14(18)20-13(17)8-12(16)19-11-7-9-4-5-10(11)6-9/h4-5,9-11,14,18H,6-8H2,1-3H3.
What are the key properties of 1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate?
1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate has a molecular weight of 282.34 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate is sourced from PubChem (CID 22616782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).