6a-methyl-3-(6-methyl-5-oxoheptyl)-3,3a,4,6-tetrahydro-1H-cyclopenta[c]thiophen-5-one

C16H26O2S — CID 135274772

IUPAC6a-methyl-3-(6-methyl-5-oxoheptyl)-3,3a,4,6-tetrahydro-1H-cyclopenta[c]thiophen-5-one
SMILESCC(C)C(=O)CCCCC1SCC2(C)CC(=O)CC12
InChIInChI=1S/C16H26O2S/c1-11(2)14(18)6-4-5-7-15-13-8-12(17)9-16(13,3)10-19-15/h11,13,15H,4-10H2,1-3H3
InChIKeyPEYCEDQIGMYNKV-UHFFFAOYSA-N
MW282.45 g/mol
LogP3.87
Rot. Bonds6

About 6a-methyl-3-(6-methyl-5-oxoheptyl)-3,3a,4,6-tetrahydro-1H-cyclopenta[c]thiophen-5-one

6a-methyl-3-(6-methyl-5-oxoheptyl)-3,3a,4,6-tetrahydro-1H-cyclopenta[c]thiophen-5-one (PubChem CID 135274772) has the molecular formula C16H26O2S and a molecular weight of 282.45 g/mol. Its IUPAC name is 6a-methyl-3-(6-methyl-5-oxoheptyl)-3,3a,4,6-tetrahydro-1H-cyclopenta[c]thiophen-5-one.

Molecular Properties

Compound Name6a-methyl-3-(6-methyl-5-oxoheptyl)-3,3a,4,6-tetrahydro-1H-cyclopenta[c]thiophen-5-one
PubChem CID135274772
Molecular FormulaC16H26O2S
Molecular Weight282.45 g/mol
Exact Mass282.17
IUPAC Name6a-methyl-3-(6-methyl-5-oxoheptyl)-3,3a,4,6-tetrahydro-1H-cyclopenta[c]thiophen-5-one
SMILESCC(C)C(=O)CCCCC1SCC2(C)CC(=O)CC12
InChIInChI=1S/C16H26O2S/c1-11(2)14(18)6-4-5-7-15-13-8-12(17)9-16(13,3)10-19-15/h11,13,15H,4-10H2,1-3H3
InChIKeyPEYCEDQIGMYNKV-UHFFFAOYSA-N
XLogP3.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6a-methyl-3-(6-methyl-5-oxoheptyl)-3,3a,4,6-tetrahydro-1H-cyclopenta[c]thiophen-5-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-3-(6-methyl-5-oxoheptyl)-3,3a,4,6-tetrahydro-1H-cyclopenta[c]thiophen-5-one?
The IUPAC name of 6a-methyl-3-(6-methyl-5-oxoheptyl)-3,3a,4,6-tetrahydro-1H-cyclopenta[c]thiophen-5-one (CID 135274772) is 6a-methyl-3-(6-methyl-5-oxoheptyl)-3,3a,4,6-tetrahydro-1H-cyclopenta[c]thiophen-5-one.
What is the SMILES notation for 6a-methyl-3-(6-methyl-5-oxoheptyl)-3,3a,4,6-tetrahydro-1H-cyclopenta[c]thiophen-5-one?
The canonical SMILES for 6a-methyl-3-(6-methyl-5-oxoheptyl)-3,3a,4,6-tetrahydro-1H-cyclopenta[c]thiophen-5-one is CC(C)C(=O)CCCCC1SCC2(C)CC(=O)CC12.
What is the InChIKey of 6a-methyl-3-(6-methyl-5-oxoheptyl)-3,3a,4,6-tetrahydro-1H-cyclopenta[c]thiophen-5-one?
The InChIKey is PEYCEDQIGMYNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2S/c1-11(2)14(18)6-4-5-7-15-13-8-12(17)9-16(13,3)10-19-15/h11,13,15H,4-10H2,1-3H3.
What are the key properties of 6a-methyl-3-(6-methyl-5-oxoheptyl)-3,3a,4,6-tetrahydro-1H-cyclopenta[c]thiophen-5-one?
6a-methyl-3-(6-methyl-5-oxoheptyl)-3,3a,4,6-tetrahydro-1H-cyclopenta[c]thiophen-5-one has a molecular weight of 282.45 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-methyl-3-(6-methyl-5-oxoheptyl)-3,3a,4,6-tetrahydro-1H-cyclopenta[c]thiophen-5-one is sourced from PubChem (CID 135274772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).