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

C22H34O — CID 143402297

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

1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one (PubChem CID 143402297) has the molecular formula C22H34O and a molecular weight of 314.51 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.

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
• PubChem CID: 143402297
• Molecular Formula: C22H34O
• Molecular Weight: 314.51 g/mol
• Exact Mass: 314.26
• 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
• SMILES: C=CC1(C)CC=C2C(CCC3C(C)(C(=O)CC)CCCC23C)C1
• InChI: InChI=1S/C22H34O/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/h7,11,16,18H,2,6,8-10,12-15H2,1,3-5H3
• InChIKey: JXHLOMKOZQVNDD-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	314.51
LogP ≤ 5	6.10
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?

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 (CID 143402297) is 1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one.

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?

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 is C=CC1(C)CC=C2C(CCC3C(C)(C(=O)CC)CCCC23C)C1.

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?

The InChIKey is JXHLOMKOZQVNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O/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/h7,11,16,18H,2,6,8-10,12-15H2,1,3-5H3.

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?

1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one has a molecular weight of 314.51 g/mol, XLogP of 6.10, 3 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 is sourced from PubChem (CID 143402297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).