4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one

C13H20O — CID 4196639

IUPAC4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
SMILESCC1(C)CCCC2(C)CCC(=O)C=C12
InChIInChI=1S/C13H20O/c1-12(2)6-4-7-13(3)8-5-10(14)9-11(12)13/h9H,4-8H2,1-3H3
InChIKeyVWCYLGBRAAUCLT-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.49
Rot. Bonds

About 4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one

4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one (PubChem CID 4196639) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
PubChem CID4196639
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
SMILESCC1(C)CCCC2(C)CCC(=O)C=C12
InChIInChI=1S/C13H20O/c1-12(2)6-4-7-13(3)8-5-10(14)9-11(12)13/h9H,4-8H2,1-3H3
InChIKeyVWCYLGBRAAUCLT-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-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 4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one?
The IUPAC name of 4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one (CID 4196639) is 4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one.
What is the SMILES notation for 4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one?
The canonical SMILES for 4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one is CC1(C)CCCC2(C)CCC(=O)C=C12.
What is the InChIKey of 4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one?
The InChIKey is VWCYLGBRAAUCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-12(2)6-4-7-13(3)8-5-10(14)9-11(12)13/h9H,4-8H2,1-3H3.
What are the key properties of 4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one?
4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one has a molecular weight of 192.30 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one is sourced from PubChem (CID 4196639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).