3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one

C10H16O — CID 130038182

IUPAC3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one
SMILESCC1CCC2C(=O)CCC12C
InChIInChI=1S/C10H16O/c1-7-3-4-8-9(11)5-6-10(7,8)2/h7-8H,3-6H2,1-2H3
InChIKeyNTNYCZVRRTUYHZ-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.40
Rot. Bonds

About 3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one

3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one (PubChem CID 130038182) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one.

Molecular Properties

Compound Name3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one
PubChem CID130038182
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one
SMILESCC1CCC2C(=O)CCC12C
InChIInChI=1S/C10H16O/c1-7-3-4-8-9(11)5-6-10(7,8)2/h7-8H,3-6H2,1-2H3
InChIKeyNTNYCZVRRTUYHZ-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-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

Related Compounds

(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 142927693
(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 143298667
(1R,2S,6S)-1,2-dimethylbicyclo[4.2.0]octan-7-one
CID 10898883
(3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 142040574
4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione
CID 121007719
(7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 148971058
4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one
CID 130036798
2,3,3-trimethylcyclopentan-1-one
CID 12842713
7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 18944466
(1S,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-indene-1-carboxylic acid
CID 140980902
2-[(3aS,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetic acid;hexakis(yttrium)
CID 59084013

Frequently Asked Questions

What is the IUPAC name of 3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one?
The IUPAC name of 3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one (CID 130038182) is 3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one.
What is the SMILES notation for 3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one?
The canonical SMILES for 3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one is CC1CCC2C(=O)CCC12C.
What is the InChIKey of 3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one?
The InChIKey is NTNYCZVRRTUYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-7-3-4-8-9(11)5-6-10(7,8)2/h7-8H,3-6H2,1-2H3.
What are the key properties of 3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one?
3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one has a molecular weight of 152.24 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 130038182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).