1-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-methylprop-2-en-1-one

C15H18O — CID 129031614

IUPAC1-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc2c(c1)C(C)(C)CC2
InChIInChI=1S/C15H18O/c1-10(2)14(16)12-6-5-11-7-8-15(3,4)13(11)9-12/h5-6,9H,1,7-8H2,2-4H3
InChIKeyZBAWFQKAHLIJMV-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.67
Rot. Bonds2

About 1-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-methylprop-2-en-1-one

1-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-methylprop-2-en-1-one (PubChem CID 129031614) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is 1-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-methylprop-2-en-1-one
PubChem CID129031614
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name1-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc2c(c1)C(C)(C)CC2
InChIInChI=1S/C15H18O/c1-10(2)14(16)12-6-5-11-7-8-15(3,4)13(11)9-12/h5-6,9H,1,7-8H2,2-4H3
InChIKeyZBAWFQKAHLIJMV-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-methylprop-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-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-methylprop-2-en-1-one (CID 129031614) is 1-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-methylprop-2-en-1-one is C=C(C)C(=O)c1ccc2c(c1)C(C)(C)CC2.
What is the InChIKey of 1-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-methylprop-2-en-1-one?
The InChIKey is ZBAWFQKAHLIJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O/c1-10(2)14(16)12-6-5-11-7-8-15(3,4)13(11)9-12/h5-6,9H,1,7-8H2,2-4H3.
What are the key properties of 1-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-methylprop-2-en-1-one?
1-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-methylprop-2-en-1-one has a molecular weight of 214.31 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 129031614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).