3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methoxy]propanenitrile

C23H33NO — CID 3750200

About 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methoxy]propanenitrile

3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methoxy]propanenitrile (PubChem CID 3750200) has the molecular formula C23H33NO and a molecular weight of 339.52 g/mol. Its IUPAC name is 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methoxy]propanenitrile.

Molecular Properties

• Compound Name: 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methoxy]propanenitrile
• PubChem CID: 3750200
• Molecular Formula: C23H33NO
• Molecular Weight: 339.52 g/mol
• Exact Mass: 339.26
• IUPAC Name: 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methoxy]propanenitrile
• SMILES: CC(C)c1ccc2c(c1)CCC1C(C)(COCCC#N)CCCC21C
• InChI: InChI=1S/C23H33NO/c1-17(2)18-7-9-20-19(15-18)8-10-21-22(3,16-25-14-6-13-24)11-5-12-23(20,21)4/h7,9,15,17,21H,5-6,8,10-12,14,16H2,1-4H3
• InChIKey: KNDKKHHPKWWADZ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	339.52
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methoxy]propanenitrile?

The IUPAC name of 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methoxy]propanenitrile (CID 3750200) is 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methoxy]propanenitrile.

What is the SMILES notation for 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methoxy]propanenitrile?

The canonical SMILES for 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methoxy]propanenitrile is CC(C)c1ccc2c(c1)CCC1C(C)(COCCC#N)CCCC21C.

What is the InChIKey of 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methoxy]propanenitrile?

The InChIKey is KNDKKHHPKWWADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO/c1-17(2)18-7-9-20-19(15-18)8-10-21-22(3,16-25-14-6-13-24)11-5-12-23(20,21)4/h7,9,15,17,21H,5-6,8,10-12,14,16H2,1-4H3.

What are the key properties of 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methoxy]propanenitrile?

3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methoxy]propanenitrile has a molecular weight of 339.52 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methoxy]propanenitrile is sourced from PubChem (CID 3750200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).