2-[1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanesulfinic acid

C21H38O2S — CID 91138235

About 2-[1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanesulfinic acid

2-[1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanesulfinic acid (PubChem CID 91138235) has the molecular formula C21H38O2S and a molecular weight of 354.60 g/mol. Its IUPAC name is 2-[1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanesulfinic acid.

Molecular Properties

• Compound Name: 2-[1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanesulfinic acid
• PubChem CID: 91138235
• Molecular Formula: C21H38O2S
• Molecular Weight: 354.60 g/mol
• Exact Mass: 354.26
• IUPAC Name: 2-[1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanesulfinic acid
• SMILES: CC(CCCC(C)(C)C)C1CCC2C(=CCS(=O)O)CCCC21C
• InChI: InChI=1S/C21H38O2S/c1-16(8-6-13-20(2,3)4)18-10-11-19-17(12-15-24(22)23)9-7-14-21(18,19)5/h12,16,18-19H,6-11,13-15H2,1-5H3,(H,22,23)
• InChIKey: CGFDVGRWOLUDIF-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.60
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanesulfinic acid?

The IUPAC name of 2-[1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanesulfinic acid (CID 91138235) is 2-[1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanesulfinic acid.

What is the SMILES notation for 2-[1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanesulfinic acid?

The canonical SMILES for 2-[1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanesulfinic acid is CC(CCCC(C)(C)C)C1CCC2C(=CCS(=O)O)CCCC21C.

What is the InChIKey of 2-[1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanesulfinic acid?

The InChIKey is CGFDVGRWOLUDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2S/c1-16(8-6-13-20(2,3)4)18-10-11-19-17(12-15-24(22)23)9-7-14-21(18,19)5/h12,16,18-19H,6-11,13-15H2,1-5H3,(H,22,23).

What are the key properties of 2-[1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanesulfinic acid?

2-[1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanesulfinic acid has a molecular weight of 354.60 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanesulfinic acid is sourced from PubChem (CID 91138235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).