(7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene

C23H44O — CID 142996252

About (7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene

(7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene (PubChem CID 142996252) has the molecular formula C23H44O and a molecular weight of 336.60 g/mol. Its IUPAC name is (7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene.

Molecular Properties

• Compound Name: (7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene
• PubChem CID: 142996252
• Molecular Formula: C23H44O
• Molecular Weight: 336.60 g/mol
• Exact Mass: 336.34
• IUPAC Name: (7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene
• SMILES: C=C.CC.C[C@@H](CCCC(C)(C)C)C1CCC2C(=O)CCC[C@@]21C
• InChI: InChI=1S/C19H34O.C2H6.C2H4/c1-14(8-6-12-18(2,3)4)15-10-11-16-17(20)9-7-13-19(15,16)5;2*1-2/h14-16H,6-13H2,1-5H3;1-2H3;1-2H2/t14-,15?,16?,19+;;/m0../s1
• InChIKey: RFFKFLKKXQYATK-IMYUIPQASA-N
• XLogP: 7.45
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	336.60
LogP ≤ 5	7.45
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 (7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene?

The IUPAC name of (7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene (CID 142996252) is (7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene.

What is the SMILES notation for (7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene?

The canonical SMILES for (7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene is C=C.CC.C[C@@H](CCCC(C)(C)C)C1CCC2C(=O)CCC[C@@]21C.

What is the InChIKey of (7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene?

The InChIKey is RFFKFLKKXQYATK-IMYUIPQASA-N. The full InChI is InChI=1S/C19H34O.C2H6.C2H4/c1-14(8-6-12-18(2,3)4)15-10-11-16-17(20)9-7-13-19(15,16)5;2*1-2/h14-16H,6-13H2,1-5H3;1-2H3;1-2H2/t14-,15?,16?,19+;;/m0../s1.

What are the key properties of (7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene?

(7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene has a molecular weight of 336.60 g/mol, XLogP of 7.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene is sourced from PubChem (CID 142996252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).