3,3a,7,7-tetramethyl-4,5,6,7a-tetrahydroinden-1-one

C13H20O — CID 12600978

IUPAC3,3a,7,7-tetramethyl-4,5,6,7a-tetrahydroinden-1-one
SMILESCC1=CC(=O)C2C(C)(C)CCCC12C
InChIInChI=1S/C13H20O/c1-9-8-10(14)11-12(2,3)6-5-7-13(9,11)4/h8,11H,5-7H2,1-4H3
InChIKeyVNZLXHULMGQBBV-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.35
Rot. Bonds

About 3,3a,7,7-tetramethyl-4,5,6,7a-tetrahydroinden-1-one

3,3a,7,7-tetramethyl-4,5,6,7a-tetrahydroinden-1-one (PubChem CID 12600978) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 3,3a,7,7-tetramethyl-4,5,6,7a-tetrahydroinden-1-one.

Molecular Properties

Compound Name3,3a,7,7-tetramethyl-4,5,6,7a-tetrahydroinden-1-one
PubChem CID12600978
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name3,3a,7,7-tetramethyl-4,5,6,7a-tetrahydroinden-1-one
SMILESCC1=CC(=O)C2C(C)(C)CCCC12C
InChIInChI=1S/C13H20O/c1-9-8-10(14)11-12(2,3)6-5-7-13(9,11)4/h8,11H,5-7H2,1-4H3
InChIKeyVNZLXHULMGQBBV-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,3a,7,7-tetramethyl-4,5,6,7a-tetrahydroinden-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 3,3a,7,7-tetramethyl-4,5,6,7a-tetrahydroinden-1-one?
The IUPAC name of 3,3a,7,7-tetramethyl-4,5,6,7a-tetrahydroinden-1-one (CID 12600978) is 3,3a,7,7-tetramethyl-4,5,6,7a-tetrahydroinden-1-one.
What is the SMILES notation for 3,3a,7,7-tetramethyl-4,5,6,7a-tetrahydroinden-1-one?
The canonical SMILES for 3,3a,7,7-tetramethyl-4,5,6,7a-tetrahydroinden-1-one is CC1=CC(=O)C2C(C)(C)CCCC12C.
What is the InChIKey of 3,3a,7,7-tetramethyl-4,5,6,7a-tetrahydroinden-1-one?
The InChIKey is VNZLXHULMGQBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-9-8-10(14)11-12(2,3)6-5-7-13(9,11)4/h8,11H,5-7H2,1-4H3.
What are the key properties of 3,3a,7,7-tetramethyl-4,5,6,7a-tetrahydroinden-1-one?
3,3a,7,7-tetramethyl-4,5,6,7a-tetrahydroinden-1-one has a molecular weight of 192.30 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,7,7-tetramethyl-4,5,6,7a-tetrahydroinden-1-one is sourced from PubChem (CID 12600978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).