3-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one

C30H48O — CID 162944488

About 3-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one

3-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one (PubChem CID 162944488) has the molecular formula C30H48O and a molecular weight of 424.71 g/mol. Its IUPAC name is 3-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one.

Molecular Properties

• Compound Name: 3-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
• PubChem CID: 162944488
• Molecular Formula: C30H48O
• Molecular Weight: 424.71 g/mol
• Exact Mass: 424.37
• IUPAC Name: 3-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
• SMILES: C=C(CCC=C(C)CCC=C(C)C)C1CCC2C1(C)CCC1C(C)(C)C(=O)CCC12C
• InChI: InChI=1S/C30H48O/c1-21(2)11-9-12-22(3)13-10-14-23(4)24-15-16-26-29(24,7)19-17-25-28(5,6)27(31)18-20-30(25,26)8/h11,13,24-26H,4,9-10,12,14-20H2,1-3,5-8H3
• InChIKey: HIDTXJNTPPZHEX-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.71
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?

The IUPAC name of 3-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one (CID 162944488) is 3-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one.

What is the SMILES notation for 3-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?

The canonical SMILES for 3-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one is C=C(CCC=C(C)CCC=C(C)C)C1CCC2C1(C)CCC1C(C)(C)C(=O)CCC12C.

What is the InChIKey of 3-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?

The InChIKey is HIDTXJNTPPZHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O/c1-21(2)11-9-12-22(3)13-10-14-23(4)24-15-16-26-29(24,7)19-17-25-28(5,6)27(31)18-20-30(25,26)8/h11,13,24-26H,4,9-10,12,14-20H2,1-3,5-8H3.

What are the key properties of 3-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?

3-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one has a molecular weight of 424.71 g/mol, XLogP of 8.85, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one is sourced from PubChem (CID 162944488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).