1-acetyl-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

C14H22O2 — CID 101416430

IUPAC1-acetyl-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESCC(=O)C1C(=O)CC(C)C2CCC(C)CC12
InChIInChI=1S/C14H22O2/c1-8-4-5-11-9(2)7-13(16)14(10(3)15)12(11)6-8/h8-9,11-12,14H,4-7H2,1-3H3
InChIKeyGZAFFDAQSGDZQU-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.85
Rot. Bonds1

About 1-acetyl-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

1-acetyl-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (PubChem CID 101416430) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-acetyl-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name1-acetyl-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
PubChem CID101416430
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-acetyl-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESCC(=O)C1C(=O)CC(C)C2CCC(C)CC12
InChIInChI=1S/C14H22O2/c1-8-4-5-11-9(2)7-13(16)14(10(3)15)12(11)6-8/h8-9,11-12,14H,4-7H2,1-3H3
InChIKeyGZAFFDAQSGDZQU-UHFFFAOYSA-N
XLogP2.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-acetyl-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-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 1-acetyl-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The IUPAC name of 1-acetyl-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (CID 101416430) is 1-acetyl-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.
What is the SMILES notation for 1-acetyl-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The canonical SMILES for 1-acetyl-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is CC(=O)C1C(=O)CC(C)C2CCC(C)CC12.
What is the InChIKey of 1-acetyl-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The InChIKey is GZAFFDAQSGDZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-8-4-5-11-9(2)7-13(16)14(10(3)15)12(11)6-8/h8-9,11-12,14H,4-7H2,1-3H3.
What are the key properties of 1-acetyl-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
1-acetyl-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one has a molecular weight of 222.33 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is sourced from PubChem (CID 101416430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).