1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one;ethylcyclohexane

C30H50O — CID 143402296

About 1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one;ethylcyclohexane

1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one;ethylcyclohexane (PubChem CID 143402296) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is 1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one;ethylcyclohexane.

Molecular Properties

• Compound Name: 1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one;ethylcyclohexane
• PubChem CID: 143402296
• Molecular Formula: C30H50O
• Molecular Weight: 426.73 g/mol
• Exact Mass: 426.39
• IUPAC Name: 1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one;ethylcyclohexane
• SMILES: C=CC1(C)CC=C2C(CCC3C(C)(C(=O)CC)CCCC23C)C1.CCC1CCCCC1
• InChI: InChI=1S/C22H34O.C8H16/c1-6-19(23)22(5)13-8-12-21(4)17-11-14-20(3,7-2)15-16(17)9-10-18(21)22;1-2-8-6-4-3-5-7-8/h7,11,16,18H,2,6,8-10,12-15H2,1,3-5H3;8H,2-7H2,1H3
• InChIKey: NGERXTUGRQKUQW-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.73
LogP ≤ 5	9.08
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 1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one;ethylcyclohexane?

The IUPAC name of 1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one;ethylcyclohexane (CID 143402296) is 1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one;ethylcyclohexane.

What is the SMILES notation for 1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one;ethylcyclohexane?

The canonical SMILES for 1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one;ethylcyclohexane is C=CC1(C)CC=C2C(CCC3C(C)(C(=O)CC)CCCC23C)C1.CCC1CCCCC1.

What is the InChIKey of 1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one;ethylcyclohexane?

The InChIKey is NGERXTUGRQKUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O.C8H16/c1-6-19(23)22(5)13-8-12-21(4)17-11-14-20(3,7-2)15-16(17)9-10-18(21)22;1-2-8-6-4-3-5-7-8/h7,11,16,18H,2,6,8-10,12-15H2,1,3-5H3;8H,2-7H2,1H3.

What are the key properties of 1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one;ethylcyclohexane?

1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one;ethylcyclohexane has a molecular weight of 426.73 g/mol, XLogP of 9.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one;ethylcyclohexane is sourced from PubChem (CID 143402296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).