1-(9-methylspiro[4.5]deca-2,7,9-trien-10-yl)but-2-en-1-one

C15H18O — CID 68725723

IUPAC1-(9-methylspiro[4.5]deca-2,7,9-trien-10-yl)but-2-en-1-one
SMILESCC=CC(=O)C1=C(C)C=CCC12CC=CC2
InChIInChI=1S/C15H18O/c1-3-7-13(16)14-12(2)8-6-11-15(14)9-4-5-10-15/h3-8H,9-11H2,1-2H3
InChIKeyBSDSGZAUWRKTFX-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.74
Rot. Bonds2

About 1-(9-methylspiro[4.5]deca-2,7,9-trien-10-yl)but-2-en-1-one

1-(9-methylspiro[4.5]deca-2,7,9-trien-10-yl)but-2-en-1-one (PubChem CID 68725723) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is 1-(9-methylspiro[4.5]deca-2,7,9-trien-10-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(9-methylspiro[4.5]deca-2,7,9-trien-10-yl)but-2-en-1-one
PubChem CID68725723
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name1-(9-methylspiro[4.5]deca-2,7,9-trien-10-yl)but-2-en-1-one
SMILESCC=CC(=O)C1=C(C)C=CCC12CC=CC2
InChIInChI=1S/C15H18O/c1-3-7-13(16)14-12(2)8-6-11-15(14)9-4-5-10-15/h3-8H,9-11H2,1-2H3
InChIKeyBSDSGZAUWRKTFX-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(9-methylspiro[4.5]deca-2,7,9-trien-10-yl)but-2-en-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-(9-methylspiro[4.5]deca-2,7,9-trien-10-yl)but-2-en-1-one?
The IUPAC name of 1-(9-methylspiro[4.5]deca-2,7,9-trien-10-yl)but-2-en-1-one (CID 68725723) is 1-(9-methylspiro[4.5]deca-2,7,9-trien-10-yl)but-2-en-1-one.
What is the SMILES notation for 1-(9-methylspiro[4.5]deca-2,7,9-trien-10-yl)but-2-en-1-one?
The canonical SMILES for 1-(9-methylspiro[4.5]deca-2,7,9-trien-10-yl)but-2-en-1-one is CC=CC(=O)C1=C(C)C=CCC12CC=CC2.
What is the InChIKey of 1-(9-methylspiro[4.5]deca-2,7,9-trien-10-yl)but-2-en-1-one?
The InChIKey is BSDSGZAUWRKTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O/c1-3-7-13(16)14-12(2)8-6-11-15(14)9-4-5-10-15/h3-8H,9-11H2,1-2H3.
What are the key properties of 1-(9-methylspiro[4.5]deca-2,7,9-trien-10-yl)but-2-en-1-one?
1-(9-methylspiro[4.5]deca-2,7,9-trien-10-yl)but-2-en-1-one has a molecular weight of 214.31 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methylspiro[4.5]deca-2,7,9-trien-10-yl)but-2-en-1-one is sourced from PubChem (CID 68725723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).