1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-3-methoxyhexan-1-one

C16H26O2 — CID 70614308

IUPAC1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-3-methoxyhexan-1-one
SMILESCCCC(CC(=O)C1C2C=CC(C2)C1(C)C)OC
InChIInChI=1S/C16H26O2/c1-5-6-13(18-4)10-14(17)15-11-7-8-12(9-11)16(15,2)3/h7-8,11-13,15H,5-6,9-10H2,1-4H3
InChIKeyZVQDQCYQJRLWGC-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.61
Rot. Bonds6

About 1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-3-methoxyhexan-1-one

1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-3-methoxyhexan-1-one (PubChem CID 70614308) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-3-methoxyhexan-1-one.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-3-methoxyhexan-1-one
PubChem CID70614308
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-3-methoxyhexan-1-one
SMILESCCCC(CC(=O)C1C2C=CC(C2)C1(C)C)OC
InChIInChI=1S/C16H26O2/c1-5-6-13(18-4)10-14(17)15-11-7-8-12(9-11)16(15,2)3/h7-8,11-13,15H,5-6,9-10H2,1-4H3
InChIKeyZVQDQCYQJRLWGC-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-3-methoxyhexan-1-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-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-3-methoxyhexan-1-one?
The IUPAC name of 1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-3-methoxyhexan-1-one (CID 70614308) is 1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-3-methoxyhexan-1-one.
What is the SMILES notation for 1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-3-methoxyhexan-1-one?
The canonical SMILES for 1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-3-methoxyhexan-1-one is CCCC(CC(=O)C1C2C=CC(C2)C1(C)C)OC.
What is the InChIKey of 1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-3-methoxyhexan-1-one?
The InChIKey is ZVQDQCYQJRLWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-5-6-13(18-4)10-14(17)15-11-7-8-12(9-11)16(15,2)3/h7-8,11-13,15H,5-6,9-10H2,1-4H3.
What are the key properties of 1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-3-methoxyhexan-1-one?
1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-3-methoxyhexan-1-one has a molecular weight of 250.38 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-3-methoxyhexan-1-one is sourced from PubChem (CID 70614308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).