4,6,6,6a-tetramethyl-1,3,3a,4-tetrahydropentalene-2,5-dione

C12H18O2 — CID 69091201

IUPAC4,6,6,6a-tetramethyl-1,3,3a,4-tetrahydropentalene-2,5-dione
SMILESCC1C(=O)C(C)(C)C2(C)CC(=O)CC12
InChIInChI=1S/C12H18O2/c1-7-9-5-8(13)6-12(9,4)11(2,3)10(7)14/h7,9H,5-6H2,1-4H3
InChIKeyLQQDEFQQCSVFFU-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.22
Rot. Bonds

About 4,6,6,6a-tetramethyl-1,3,3a,4-tetrahydropentalene-2,5-dione

4,6,6,6a-tetramethyl-1,3,3a,4-tetrahydropentalene-2,5-dione (PubChem CID 69091201) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4,6,6,6a-tetramethyl-1,3,3a,4-tetrahydropentalene-2,5-dione.

Molecular Properties

Compound Name4,6,6,6a-tetramethyl-1,3,3a,4-tetrahydropentalene-2,5-dione
PubChem CID69091201
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4,6,6,6a-tetramethyl-1,3,3a,4-tetrahydropentalene-2,5-dione
SMILESCC1C(=O)C(C)(C)C2(C)CC(=O)CC12
InChIInChI=1S/C12H18O2/c1-7-9-5-8(13)6-12(9,4)11(2,3)10(7)14/h7,9H,5-6H2,1-4H3
InChIKeyLQQDEFQQCSVFFU-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,6,6,6a-tetramethyl-1,3,3a,4-tetrahydropentalene-2,5-dione 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 4,6,6,6a-tetramethyl-1,3,3a,4-tetrahydropentalene-2,5-dione?
The IUPAC name of 4,6,6,6a-tetramethyl-1,3,3a,4-tetrahydropentalene-2,5-dione (CID 69091201) is 4,6,6,6a-tetramethyl-1,3,3a,4-tetrahydropentalene-2,5-dione.
What is the SMILES notation for 4,6,6,6a-tetramethyl-1,3,3a,4-tetrahydropentalene-2,5-dione?
The canonical SMILES for 4,6,6,6a-tetramethyl-1,3,3a,4-tetrahydropentalene-2,5-dione is CC1C(=O)C(C)(C)C2(C)CC(=O)CC12.
What is the InChIKey of 4,6,6,6a-tetramethyl-1,3,3a,4-tetrahydropentalene-2,5-dione?
The InChIKey is LQQDEFQQCSVFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-7-9-5-8(13)6-12(9,4)11(2,3)10(7)14/h7,9H,5-6H2,1-4H3.
What are the key properties of 4,6,6,6a-tetramethyl-1,3,3a,4-tetrahydropentalene-2,5-dione?
4,6,6,6a-tetramethyl-1,3,3a,4-tetrahydropentalene-2,5-dione has a molecular weight of 194.27 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6,6a-tetramethyl-1,3,3a,4-tetrahydropentalene-2,5-dione is sourced from PubChem (CID 69091201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).