5-methoxy-7-prop-2-enyl-1,2,3,3a-tetrahydroinden-4-one

C13H16O2 — CID 146513734

IUPAC5-methoxy-7-prop-2-enyl-1,2,3,3a-tetrahydroinden-4-one
SMILESC=CCC1=C2CCCC2C(=O)C(OC)=C1
InChIInChI=1S/C13H16O2/c1-3-5-9-8-12(15-2)13(14)11-7-4-6-10(9)11/h3,8,11H,1,4-7H2,2H3
InChIKeyVMZHSGXIEHXXOH-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.77
Rot. Bonds3

About 5-methoxy-7-prop-2-enyl-1,2,3,3a-tetrahydroinden-4-one

5-methoxy-7-prop-2-enyl-1,2,3,3a-tetrahydroinden-4-one (PubChem CID 146513734) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 5-methoxy-7-prop-2-enyl-1,2,3,3a-tetrahydroinden-4-one.

Molecular Properties

Compound Name5-methoxy-7-prop-2-enyl-1,2,3,3a-tetrahydroinden-4-one
PubChem CID146513734
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name5-methoxy-7-prop-2-enyl-1,2,3,3a-tetrahydroinden-4-one
SMILESC=CCC1=C2CCCC2C(=O)C(OC)=C1
InChIInChI=1S/C13H16O2/c1-3-5-9-8-12(15-2)13(14)11-7-4-6-10(9)11/h3,8,11H,1,4-7H2,2H3
InChIKeyVMZHSGXIEHXXOH-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methoxy-7-prop-2-enyl-1,2,3,3a-tetrahydroinden-4-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 5-methoxy-7-prop-2-enyl-1,2,3,3a-tetrahydroinden-4-one?
The IUPAC name of 5-methoxy-7-prop-2-enyl-1,2,3,3a-tetrahydroinden-4-one (CID 146513734) is 5-methoxy-7-prop-2-enyl-1,2,3,3a-tetrahydroinden-4-one.
What is the SMILES notation for 5-methoxy-7-prop-2-enyl-1,2,3,3a-tetrahydroinden-4-one?
The canonical SMILES for 5-methoxy-7-prop-2-enyl-1,2,3,3a-tetrahydroinden-4-one is C=CCC1=C2CCCC2C(=O)C(OC)=C1.
What is the InChIKey of 5-methoxy-7-prop-2-enyl-1,2,3,3a-tetrahydroinden-4-one?
The InChIKey is VMZHSGXIEHXXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-5-9-8-12(15-2)13(14)11-7-4-6-10(9)11/h3,8,11H,1,4-7H2,2H3.
What are the key properties of 5-methoxy-7-prop-2-enyl-1,2,3,3a-tetrahydroinden-4-one?
5-methoxy-7-prop-2-enyl-1,2,3,3a-tetrahydroinden-4-one has a molecular weight of 204.27 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-7-prop-2-enyl-1,2,3,3a-tetrahydroinden-4-one is sourced from PubChem (CID 146513734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).