1-[(2R,3E,5E)-7-ethyl-7-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C22H36O — CID 58673026

About 1-[(2R,3E,5E)-7-ethyl-7-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

1-[(2R,3E,5E)-7-ethyl-7-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 58673026) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is 1-[(2R,3E,5E)-7-ethyl-7-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

• Compound Name: 1-[(2R,3E,5E)-7-ethyl-7-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
• PubChem CID: 58673026
• Molecular Formula: C22H36O
• Molecular Weight: 316.53 g/mol
• Exact Mass: 316.28
• IUPAC Name: 1-[(2R,3E,5E)-7-ethyl-7-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
• SMILES: CCC(C)(/C=C/C=C/[C@@H](C)C1CCC2C(=O)CCCC21C)CC
• InChI: InChI=1S/C22H36O/c1-6-21(4,7-2)15-9-8-11-17(3)18-13-14-19-20(23)12-10-16-22(18,19)5/h8-9,11,15,17-19H,6-7,10,12-14,16H2,1-5H3/b11-8+,15-9+/t17-,18?,19?,22?/m1/s1
• InChIKey: WXPDFFPZIAOWJC-NDTZVCRCSA-N
• XLogP: 6.35
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	316.53
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3E,5E)-7-ethyl-7-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

The IUPAC name of 1-[(2R,3E,5E)-7-ethyl-7-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 58673026) is 1-[(2R,3E,5E)-7-ethyl-7-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

What is the SMILES notation for 1-[(2R,3E,5E)-7-ethyl-7-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

The canonical SMILES for 1-[(2R,3E,5E)-7-ethyl-7-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CCC(C)(/C=C/C=C/[C@@H](C)C1CCC2C(=O)CCCC21C)CC.

What is the InChIKey of 1-[(2R,3E,5E)-7-ethyl-7-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

The InChIKey is WXPDFFPZIAOWJC-NDTZVCRCSA-N. The full InChI is InChI=1S/C22H36O/c1-6-21(4,7-2)15-9-8-11-17(3)18-13-14-19-20(23)12-10-16-22(18,19)5/h8-9,11,15,17-19H,6-7,10,12-14,16H2,1-5H3/b11-8+,15-9+/t17-,18?,19?,22?/m1/s1.

What are the key properties of 1-[(2R,3E,5E)-7-ethyl-7-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

1-[(2R,3E,5E)-7-ethyl-7-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 316.53 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3E,5E)-7-ethyl-7-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 58673026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).