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

C9H14O — CID 13215924

IUPAC6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one
SMILESCC12CCCC1CCC2=O
InChIInChI=1S/C9H14O/c1-9-6-2-3-7(9)4-5-8(9)10/h7H,2-6H2,1H3
InChIKeyYSTVWDGPJRGGPL-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.16
Rot. Bonds

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

6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one (PubChem CID 13215924) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one.

Molecular Properties

Compound Name6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one
PubChem CID13215924
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one
SMILESCC12CCCC1CCC2=O
InChIInChI=1S/C9H14O/c1-9-6-2-3-7(9)4-5-8(9)10/h7H,2-6H2,1H3
InChIKeyYSTVWDGPJRGGPL-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6a-methyl-2,3,3a,4,5,6-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

Frequently Asked Questions

What is the IUPAC name of 6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one?
The IUPAC name of 6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one (CID 13215924) is 6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one.
What is the SMILES notation for 6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one?
The canonical SMILES for 6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one is CC12CCCC1CCC2=O.
What is the InChIKey of 6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one?
The InChIKey is YSTVWDGPJRGGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-9-6-2-3-7(9)4-5-8(9)10/h7H,2-6H2,1H3.
What are the key properties of 6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one?
6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one has a molecular weight of 138.21 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one is sourced from PubChem (CID 13215924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).