6-(4,8-dimethylnonyl)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione

C21H36O2 — CID 71042337

IUPAC6-(4,8-dimethylnonyl)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
SMILESCC(C)CCCC(C)CCCC1CCC2C(=O)CCC(=O)C2C1
InChIInChI=1S/C21H36O2/c1-15(2)6-4-7-16(3)8-5-9-17-10-11-18-19(14-17)21(23)13-12-20(18)22/h15-19H,4-14H2,1-3H3
InChIKeyRUHFODOIGWNDHF-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.58
Rot. Bonds8

About 6-(4,8-dimethylnonyl)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione

6-(4,8-dimethylnonyl)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione (PubChem CID 71042337) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 6-(4,8-dimethylnonyl)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name6-(4,8-dimethylnonyl)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
PubChem CID71042337
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name6-(4,8-dimethylnonyl)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
SMILESCC(C)CCCC(C)CCCC1CCC2C(=O)CCC(=O)C2C1
InChIInChI=1S/C21H36O2/c1-15(2)6-4-7-16(3)8-5-9-17-10-11-18-19(14-17)21(23)13-12-20(18)22/h15-19H,4-14H2,1-3H3
InChIKeyRUHFODOIGWNDHF-UHFFFAOYSA-N
XLogP5.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-(4,8-dimethylnonyl)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-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 6-(4,8-dimethylnonyl)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione?
The IUPAC name of 6-(4,8-dimethylnonyl)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione (CID 71042337) is 6-(4,8-dimethylnonyl)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione.
What is the SMILES notation for 6-(4,8-dimethylnonyl)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione?
The canonical SMILES for 6-(4,8-dimethylnonyl)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione is CC(C)CCCC(C)CCCC1CCC2C(=O)CCC(=O)C2C1.
What is the InChIKey of 6-(4,8-dimethylnonyl)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione?
The InChIKey is RUHFODOIGWNDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-15(2)6-4-7-16(3)8-5-9-17-10-11-18-19(14-17)21(23)13-12-20(18)22/h15-19H,4-14H2,1-3H3.
What are the key properties of 6-(4,8-dimethylnonyl)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione?
6-(4,8-dimethylnonyl)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione has a molecular weight of 320.52 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,8-dimethylnonyl)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione is sourced from PubChem (CID 71042337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).