6-(3-propanoyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-2-one

C16H24O2 — CID 59748332

IUPAC6-(3-propanoyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-2-one
SMILESCCC(=O)C1C2C=CC(C2)C1CCCCC(C)=O
InChIInChI=1S/C16H24O2/c1-3-15(18)16-13-9-8-12(10-13)14(16)7-5-4-6-11(2)17/h8-9,12-14,16H,3-7,10H2,1-2H3
InChIKeyYDBVFRVNMLITLX-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.55
Rot. Bonds7

About 6-(3-propanoyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-2-one

6-(3-propanoyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-2-one (PubChem CID 59748332) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 6-(3-propanoyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-2-one.

Molecular Properties

Compound Name6-(3-propanoyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-2-one
PubChem CID59748332
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name6-(3-propanoyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-2-one
SMILESCCC(=O)C1C2C=CC(C2)C1CCCCC(C)=O
InChIInChI=1S/C16H24O2/c1-3-15(18)16-13-9-8-12(10-13)14(16)7-5-4-6-11(2)17/h8-9,12-14,16H,3-7,10H2,1-2H3
InChIKeyYDBVFRVNMLITLX-UHFFFAOYSA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(3-propanoyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-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 6-(3-propanoyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-2-one?
The IUPAC name of 6-(3-propanoyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-2-one (CID 59748332) is 6-(3-propanoyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-2-one.
What is the SMILES notation for 6-(3-propanoyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-2-one?
The canonical SMILES for 6-(3-propanoyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-2-one is CCC(=O)C1C2C=CC(C2)C1CCCCC(C)=O.
What is the InChIKey of 6-(3-propanoyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-2-one?
The InChIKey is YDBVFRVNMLITLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-15(18)16-13-9-8-12(10-13)14(16)7-5-4-6-11(2)17/h8-9,12-14,16H,3-7,10H2,1-2H3.
What are the key properties of 6-(3-propanoyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-2-one?
6-(3-propanoyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-2-one has a molecular weight of 248.37 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-propanoyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-2-one is sourced from PubChem (CID 59748332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).