1,3-bis(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)propan-2-one

C21H30O3 — CID 70397395

IUPAC1,3-bis(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)propan-2-one
SMILESCOC12C=CC(CC1)CC2CC(=O)CC1CC2C=CC1(OC)CC2
InChIInChI=1S/C21H30O3/c1-23-20-7-3-15(4-8-20)11-17(20)13-19(22)14-18-12-16-5-9-21(18,24-2)10-6-16/h3,5,7,9,15-18H,4,6,8,10-14H2,1-2H3
InChIKeyYHEXEEPWVDLLKA-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.08
Rot. Bonds6

About 1,3-bis(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)propan-2-one

1,3-bis(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)propan-2-one (PubChem CID 70397395) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1,3-bis(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)propan-2-one.

Molecular Properties

Compound Name1,3-bis(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)propan-2-one
PubChem CID70397395
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name1,3-bis(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)propan-2-one
SMILESCOC12C=CC(CC1)CC2CC(=O)CC1CC2C=CC1(OC)CC2
InChIInChI=1S/C21H30O3/c1-23-20-7-3-15(4-8-20)11-17(20)13-19(22)14-18-12-16-5-9-21(18,24-2)10-6-16/h3,5,7,9,15-18H,4,6,8,10-14H2,1-2H3
InChIKeyYHEXEEPWVDLLKA-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-bis(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)propan-2-one 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 1,3-bis(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)propan-2-one?
The IUPAC name of 1,3-bis(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)propan-2-one (CID 70397395) is 1,3-bis(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)propan-2-one.
What is the SMILES notation for 1,3-bis(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)propan-2-one?
The canonical SMILES for 1,3-bis(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)propan-2-one is COC12C=CC(CC1)CC2CC(=O)CC1CC2C=CC1(OC)CC2.
What is the InChIKey of 1,3-bis(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)propan-2-one?
The InChIKey is YHEXEEPWVDLLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-23-20-7-3-15(4-8-20)11-17(20)13-19(22)14-18-12-16-5-9-21(18,24-2)10-6-16/h3,5,7,9,15-18H,4,6,8,10-14H2,1-2H3.
What are the key properties of 1,3-bis(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)propan-2-one?
1,3-bis(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)propan-2-one has a molecular weight of 330.47 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-methoxy-2-bicyclo[2.2.2]oct-5-enyl)propan-2-one is sourced from PubChem (CID 70397395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).