(3E,5Z)-1-cyclohexyloxyhexadeca-3,5-dien-2-ol;(11Z,13E)-15-hydroxy-16-[3-(trifluoromethyl)phenoxy]hexadeca-11,13-dienoic acid

C45H71F3O6 — CID 162003289

About (3E,5Z)-1-cyclohexyloxyhexadeca-3,5-dien-2-ol;(11Z,13E)-15-hydroxy-16-[3-(trifluoromethyl)phenoxy]hexadeca-11,13-dienoic acid

(3E,5Z)-1-cyclohexyloxyhexadeca-3,5-dien-2-ol;(11Z,13E)-15-hydroxy-16-[3-(trifluoromethyl)phenoxy]hexadeca-11,13-dienoic acid (PubChem CID 162003289) has the molecular formula C45H71F3O6 and a molecular weight of 765.05 g/mol. Its IUPAC name is (3E,5Z)-1-cyclohexyloxyhexadeca-3,5-dien-2-ol;(11Z,13E)-15-hydroxy-16-[3-(trifluoromethyl)phenoxy]hexadeca-11,13-dienoic acid.

Molecular Properties

• Compound Name: (3E,5Z)-1-cyclohexyloxyhexadeca-3,5-dien-2-ol;(11Z,13E)-15-hydroxy-16-[3-(trifluoromethyl)phenoxy]hexadeca-11,13-dienoic acid
• PubChem CID: 162003289
• Molecular Formula: C45H71F3O6
• Molecular Weight: 765.05 g/mol
• Exact Mass: 764.52
• IUPAC Name: (3E,5Z)-1-cyclohexyloxyhexadeca-3,5-dien-2-ol;(11Z,13E)-15-hydroxy-16-[3-(trifluoromethyl)phenoxy]hexadeca-11,13-dienoic acid
• SMILES: CCCCCCCCCC/C=C\C=C\C(O)COC1CCCCC1.O=C(O)CCCCCCCCC/C=C\C=C\C(O)COc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H31F3O4.C22H40O2/c24-23(25,26)19-13-12-15-21(17-19)30-18-20(27)14-10-8-6-4-2-1-3-5-7-9-11-16-22(28)29;1-2-3-4-5-6-7-8-9-10-11-12-14-17-21(23)20-24-22-18-15-13-16-19-22/h6,8,10,12-15,17,20,27H,1-5,7,9,11,16,18H2,(H,28,29);11-12,14,17,21-23H,2-10,13,15-16,18-20H2,1H3/b8-6-,14-10+;12-11-,17-14+
• InChIKey: YSMQTJHYWYFUTO-NFBAUJIUSA-N
• XLogP: 12.49
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 29
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.05
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-1-cyclohexyloxyhexadeca-3,5-dien-2-ol;(11Z,13E)-15-hydroxy-16-[3-(trifluoromethyl)phenoxy]hexadeca-11,13-dienoic acid?

The IUPAC name of (3E,5Z)-1-cyclohexyloxyhexadeca-3,5-dien-2-ol;(11Z,13E)-15-hydroxy-16-[3-(trifluoromethyl)phenoxy]hexadeca-11,13-dienoic acid (CID 162003289) is (3E,5Z)-1-cyclohexyloxyhexadeca-3,5-dien-2-ol;(11Z,13E)-15-hydroxy-16-[3-(trifluoromethyl)phenoxy]hexadeca-11,13-dienoic acid.

What is the SMILES notation for (3E,5Z)-1-cyclohexyloxyhexadeca-3,5-dien-2-ol;(11Z,13E)-15-hydroxy-16-[3-(trifluoromethyl)phenoxy]hexadeca-11,13-dienoic acid?

The canonical SMILES for (3E,5Z)-1-cyclohexyloxyhexadeca-3,5-dien-2-ol;(11Z,13E)-15-hydroxy-16-[3-(trifluoromethyl)phenoxy]hexadeca-11,13-dienoic acid is CCCCCCCCCC/C=C\C=C\C(O)COC1CCCCC1.O=C(O)CCCCCCCCC/C=C\C=C\C(O)COc1cccc(C(F)(F)F)c1.

What is the InChIKey of (3E,5Z)-1-cyclohexyloxyhexadeca-3,5-dien-2-ol;(11Z,13E)-15-hydroxy-16-[3-(trifluoromethyl)phenoxy]hexadeca-11,13-dienoic acid?

The InChIKey is YSMQTJHYWYFUTO-NFBAUJIUSA-N. The full InChI is InChI=1S/C23H31F3O4.C22H40O2/c24-23(25,26)19-13-12-15-21(17-19)30-18-20(27)14-10-8-6-4-2-1-3-5-7-9-11-16-22(28)29;1-2-3-4-5-6-7-8-9-10-11-12-14-17-21(23)20-24-22-18-15-13-16-19-22/h6,8,10,12-15,17,20,27H,1-5,7,9,11,16,18H2,(H,28,29);11-12,14,17,21-23H,2-10,13,15-16,18-20H2,1H3/b8-6-,14-10+;12-11-,17-14+.

What are the key properties of (3E,5Z)-1-cyclohexyloxyhexadeca-3,5-dien-2-ol;(11Z,13E)-15-hydroxy-16-[3-(trifluoromethyl)phenoxy]hexadeca-11,13-dienoic acid?

(3E,5Z)-1-cyclohexyloxyhexadeca-3,5-dien-2-ol;(11Z,13E)-15-hydroxy-16-[3-(trifluoromethyl)phenoxy]hexadeca-11,13-dienoic acid has a molecular weight of 765.05 g/mol, XLogP of 12.49, 29 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z)-1-cyclohexyloxyhexadeca-3,5-dien-2-ol;(11Z,13E)-15-hydroxy-16-[3-(trifluoromethyl)phenoxy]hexadeca-11,13-dienoic acid is sourced from PubChem (CID 162003289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).