4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-[4-[4-(5,5,5-trifluoropentyl)cyclohexa-1,5-dien-1-yl]phenyl]ethynyl]phenoxy]-2-methylidenebutan-1-ol

C35H39F3O4 — CID 135247731

About 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-[4-[4-(5,5,5-trifluoropentyl)cyclohexa-1,5-dien-1-yl]phenyl]ethynyl]phenoxy]-2-methylidenebutan-1-ol

4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-[4-[4-(5,5,5-trifluoropentyl)cyclohexa-1,5-dien-1-yl]phenyl]ethynyl]phenoxy]-2-methylidenebutan-1-ol (PubChem CID 135247731) has the molecular formula C35H39F3O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-[4-[4-(5,5,5-trifluoropentyl)cyclohexa-1,5-dien-1-yl]phenyl]ethynyl]phenoxy]-2-methylidenebutan-1-ol.

Molecular Properties

• Compound Name: 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-[4-[4-(5,5,5-trifluoropentyl)cyclohexa-1,5-dien-1-yl]phenyl]ethynyl]phenoxy]-2-methylidenebutan-1-ol
• PubChem CID: 135247731
• Molecular Formula: C35H39F3O4
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.28
• IUPAC Name: 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-[4-[4-(5,5,5-trifluoropentyl)cyclohexa-1,5-dien-1-yl]phenyl]ethynyl]phenoxy]-2-methylidenebutan-1-ol
• SMILES: C=C(CO)CCOc1cc(C#Cc2ccc(C3=CCC(CCCCC(F)(F)F)C=C3)cc2)cc(OCCC(=C)CO)c1
• InChI: InChI=1S/C35H39F3O4/c1-26(24-39)16-19-41-33-21-30(22-34(23-33)42-20-17-27(2)25-40)7-6-29-10-14-32(15-11-29)31-12-8-28(9-13-31)5-3-4-18-35(36,37)38/h8,10-15,21-23,28,39-40H,1-5,9,16-20,24-25H2
• InChIKey: OUIPUALBUYNPSO-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-[4-[4-(5,5,5-trifluoropentyl)cyclohexa-1,5-dien-1-yl]phenyl]ethynyl]phenoxy]-2-methylidenebutan-1-ol?

The IUPAC name of 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-[4-[4-(5,5,5-trifluoropentyl)cyclohexa-1,5-dien-1-yl]phenyl]ethynyl]phenoxy]-2-methylidenebutan-1-ol (CID 135247731) is 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-[4-[4-(5,5,5-trifluoropentyl)cyclohexa-1,5-dien-1-yl]phenyl]ethynyl]phenoxy]-2-methylidenebutan-1-ol.

What is the SMILES notation for 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-[4-[4-(5,5,5-trifluoropentyl)cyclohexa-1,5-dien-1-yl]phenyl]ethynyl]phenoxy]-2-methylidenebutan-1-ol?

The canonical SMILES for 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-[4-[4-(5,5,5-trifluoropentyl)cyclohexa-1,5-dien-1-yl]phenyl]ethynyl]phenoxy]-2-methylidenebutan-1-ol is C=C(CO)CCOc1cc(C#Cc2ccc(C3=CCC(CCCCC(F)(F)F)C=C3)cc2)cc(OCCC(=C)CO)c1.

What is the InChIKey of 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-[4-[4-(5,5,5-trifluoropentyl)cyclohexa-1,5-dien-1-yl]phenyl]ethynyl]phenoxy]-2-methylidenebutan-1-ol?

The InChIKey is OUIPUALBUYNPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3O4/c1-26(24-39)16-19-41-33-21-30(22-34(23-33)42-20-17-27(2)25-40)7-6-29-10-14-32(15-11-29)31-12-8-28(9-13-31)5-3-4-18-35(36,37)38/h8,10-15,21-23,28,39-40H,1-5,9,16-20,24-25H2.

What are the key properties of 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-[4-[4-(5,5,5-trifluoropentyl)cyclohexa-1,5-dien-1-yl]phenyl]ethynyl]phenoxy]-2-methylidenebutan-1-ol?

4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-[4-[4-(5,5,5-trifluoropentyl)cyclohexa-1,5-dien-1-yl]phenyl]ethynyl]phenoxy]-2-methylidenebutan-1-ol has a molecular weight of 580.69 g/mol, XLogP of 7.80, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-[4-[4-(5,5,5-trifluoropentyl)cyclohexa-1,5-dien-1-yl]phenyl]ethynyl]phenoxy]-2-methylidenebutan-1-ol is sourced from PubChem (CID 135247731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).