2,4-diethyl-3-(2-fluoro-2-methylhex-4-enyl)-9-(1-fluoro-2-methylpropan-2-yl)-12-methyltetracyclo[12.1.0.02,15.06,8]pentadec-5-ene

C31H50F2 — CID 123299436

About 2,4-diethyl-3-(2-fluoro-2-methylhex-4-enyl)-9-(1-fluoro-2-methylpropan-2-yl)-12-methyltetracyclo[12.1.0.02,15.06,8]pentadec-5-ene

2,4-diethyl-3-(2-fluoro-2-methylhex-4-enyl)-9-(1-fluoro-2-methylpropan-2-yl)-12-methyltetracyclo[12.1.0.02,15.06,8]pentadec-5-ene (PubChem CID 123299436) has the molecular formula C31H50F2 and a molecular weight of 460.74 g/mol. Its IUPAC name is 2,4-diethyl-3-(2-fluoro-2-methylhex-4-enyl)-9-(1-fluoro-2-methylpropan-2-yl)-12-methyltetracyclo[12.1.0.02,15.06,8]pentadec-5-ene.

Molecular Properties

• Compound Name: 2,4-diethyl-3-(2-fluoro-2-methylhex-4-enyl)-9-(1-fluoro-2-methylpropan-2-yl)-12-methyltetracyclo[12.1.0.02,15.06,8]pentadec-5-ene
• PubChem CID: 123299436
• Molecular Formula: C31H50F2
• Molecular Weight: 460.74 g/mol
• Exact Mass: 460.39
• IUPAC Name: 2,4-diethyl-3-(2-fluoro-2-methylhex-4-enyl)-9-(1-fluoro-2-methylpropan-2-yl)-12-methyltetracyclo[12.1.0.02,15.06,8]pentadec-5-ene
• SMILES: CC=CCC(C)(F)CC1C(CC)C=C2CC2C(C(C)(C)CF)CCC(C)CC2C3C2C13CC
• InChI: InChI=1S/C31H50F2/c1-8-11-14-30(7,33)18-26-21(9-2)16-22-17-23(22)25(29(5,6)19-32)13-12-20(4)15-24-27-28(24)31(26,27)10-3/h8,11,16,20-21,23-28H,9-10,12-15,17-19H2,1-7H3
• InChIKey: MXJSSMGOHYUYRM-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.74
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-diethyl-3-(2-fluoro-2-methylhex-4-enyl)-9-(1-fluoro-2-methylpropan-2-yl)-12-methyltetracyclo[12.1.0.02,15.06,8]pentadec-5-ene?

The IUPAC name of 2,4-diethyl-3-(2-fluoro-2-methylhex-4-enyl)-9-(1-fluoro-2-methylpropan-2-yl)-12-methyltetracyclo[12.1.0.02,15.06,8]pentadec-5-ene (CID 123299436) is 2,4-diethyl-3-(2-fluoro-2-methylhex-4-enyl)-9-(1-fluoro-2-methylpropan-2-yl)-12-methyltetracyclo[12.1.0.02,15.06,8]pentadec-5-ene.

What is the SMILES notation for 2,4-diethyl-3-(2-fluoro-2-methylhex-4-enyl)-9-(1-fluoro-2-methylpropan-2-yl)-12-methyltetracyclo[12.1.0.02,15.06,8]pentadec-5-ene?

The canonical SMILES for 2,4-diethyl-3-(2-fluoro-2-methylhex-4-enyl)-9-(1-fluoro-2-methylpropan-2-yl)-12-methyltetracyclo[12.1.0.02,15.06,8]pentadec-5-ene is CC=CCC(C)(F)CC1C(CC)C=C2CC2C(C(C)(C)CF)CCC(C)CC2C3C2C13CC.

What is the InChIKey of 2,4-diethyl-3-(2-fluoro-2-methylhex-4-enyl)-9-(1-fluoro-2-methylpropan-2-yl)-12-methyltetracyclo[12.1.0.02,15.06,8]pentadec-5-ene?

The InChIKey is MXJSSMGOHYUYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50F2/c1-8-11-14-30(7,33)18-26-21(9-2)16-22-17-23(22)25(29(5,6)19-32)13-12-20(4)15-24-27-28(24)31(26,27)10-3/h8,11,16,20-21,23-28H,9-10,12-15,17-19H2,1-7H3.

What are the key properties of 2,4-diethyl-3-(2-fluoro-2-methylhex-4-enyl)-9-(1-fluoro-2-methylpropan-2-yl)-12-methyltetracyclo[12.1.0.02,15.06,8]pentadec-5-ene?

2,4-diethyl-3-(2-fluoro-2-methylhex-4-enyl)-9-(1-fluoro-2-methylpropan-2-yl)-12-methyltetracyclo[12.1.0.02,15.06,8]pentadec-5-ene has a molecular weight of 460.74 g/mol, XLogP of 9.36, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diethyl-3-(2-fluoro-2-methylhex-4-enyl)-9-(1-fluoro-2-methylpropan-2-yl)-12-methyltetracyclo[12.1.0.02,15.06,8]pentadec-5-ene is sourced from PubChem (CID 123299436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).