(1R,7aR)-1-[(5S)-5,9-dimethyldec-2-yn-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane

C24H42O — CID 143647417

About (1R,7aR)-1-[(5S)-5,9-dimethyldec-2-yn-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane

(1R,7aR)-1-[(5S)-5,9-dimethyldec-2-yn-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane (PubChem CID 143647417) has the molecular formula C24H42O and a molecular weight of 346.60 g/mol. Its IUPAC name is (1R,7aR)-1-[(5S)-5,9-dimethyldec-2-yn-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane.

Molecular Properties

• Compound Name: (1R,7aR)-1-[(5S)-5,9-dimethyldec-2-yn-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
• PubChem CID: 143647417
• Molecular Formula: C24H42O
• Molecular Weight: 346.60 g/mol
• Exact Mass: 346.32
• IUPAC Name: (1R,7aR)-1-[(5S)-5,9-dimethyldec-2-yn-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
• SMILES: CC.CC#CC[C@](C)(CCCC(C)C)[C@H]1CCC2C(=O)CCC[C@@]21C
• InChI: InChI=1S/C22H36O.C2H6/c1-6-7-14-21(4,15-8-10-17(2)3)20-13-12-18-19(23)11-9-16-22(18,20)5;1-2/h17-18,20H,8-16H2,1-5H3;1-2H3/t18?,20-,21-,22+;/m1./s1
• InChIKey: MYBGABZCYSMGIN-IBQMQHRLSA-N
• XLogP: 7.04
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.60
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-1-[(5S)-5,9-dimethyldec-2-yn-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane?

The IUPAC name of (1R,7aR)-1-[(5S)-5,9-dimethyldec-2-yn-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane (CID 143647417) is (1R,7aR)-1-[(5S)-5,9-dimethyldec-2-yn-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane.

What is the SMILES notation for (1R,7aR)-1-[(5S)-5,9-dimethyldec-2-yn-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane?

The canonical SMILES for (1R,7aR)-1-[(5S)-5,9-dimethyldec-2-yn-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane is CC.CC#CC[C@](C)(CCCC(C)C)[C@H]1CCC2C(=O)CCC[C@@]21C.

What is the InChIKey of (1R,7aR)-1-[(5S)-5,9-dimethyldec-2-yn-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane?

The InChIKey is MYBGABZCYSMGIN-IBQMQHRLSA-N. The full InChI is InChI=1S/C22H36O.C2H6/c1-6-7-14-21(4,15-8-10-17(2)3)20-13-12-18-19(23)11-9-16-22(18,20)5;1-2/h17-18,20H,8-16H2,1-5H3;1-2H3/t18?,20-,21-,22+;/m1./s1.

What are the key properties of (1R,7aR)-1-[(5S)-5,9-dimethyldec-2-yn-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane?

(1R,7aR)-1-[(5S)-5,9-dimethyldec-2-yn-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane has a molecular weight of 346.60 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7aR)-1-[(5S)-5,9-dimethyldec-2-yn-5-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane is sourced from PubChem (CID 143647417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).