3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one

C14H22O — CID 71328199

IUPAC3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one
SMILESCC1=CC(=O)C2C(C)CCC2C(C)(C)C1
InChIInChI=1S/C14H22O/c1-9-7-12(15)13-10(2)5-6-11(13)14(3,4)8-9/h7,10-11,13H,5-6,8H2,1-4H3
InChIKeyWZEJGWVFBAQFFI-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.59
Rot. Bonds

About 3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one

3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one (PubChem CID 71328199) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one.

Molecular Properties

Compound Name3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one
PubChem CID71328199
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one
SMILESCC1=CC(=O)C2C(C)CCC2C(C)(C)C1
InChIInChI=1S/C14H22O/c1-9-7-12(15)13-10(2)5-6-11(13)14(3,4)8-9/h7,10-11,13H,5-6,8H2,1-4H3
InChIKeyWZEJGWVFBAQFFI-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one
CID 12658230
3,5,5-trimethyl-6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one
CID 23535040
(1R,2S,5S,7S,8S)-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one
CID 15516754
(6R)-3-methyl-6-[(2R)-2-methyloxiran-2-yl]cyclohex-2-en-1-one
CID 10773377
(1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one
CID 14710923
(1R,2S,3S,5Z,9S)-3-hydroxy-6,10,10-trimethylspiro[bicyclo[7.2.0]undec-5-ene-2,2'-oxirane]-4-one
CID 45273078
6-acetyl-3,5-dimethylcyclohex-2-en-1-one
CID 3613524
3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione
CID 72740040
(1S,2R,5R,7R,8R)-3,4-dichloro-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one
CID 10911852
(3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione
CID 163007860
(3R,3aS,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione
CID 10243737
copper;3,5,5-trimethylcyclohex-2-en-1-one
CID 159197874

Frequently Asked Questions

What is the IUPAC name of 3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one?
The IUPAC name of 3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one (CID 71328199) is 3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one.
What is the SMILES notation for 3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one?
The canonical SMILES for 3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one is CC1=CC(=O)C2C(C)CCC2C(C)(C)C1.
What is the InChIKey of 3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one?
The InChIKey is WZEJGWVFBAQFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-9-7-12(15)13-10(2)5-6-11(13)14(3,4)8-9/h7,10-11,13H,5-6,8H2,1-4H3.
What are the key properties of 3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one?
3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one has a molecular weight of 206.33 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8,8-tetramethyl-1,2,3,3a,7,8a-hexahydroazulen-4-one is sourced from PubChem (CID 71328199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).