tris[6-(trifluoromethoxy)hexyl] pent-4-yne-1,2,3-tricarboxylate

C29H41F9O9 — CID 91396902

IUPACtris[6-(trifluoromethoxy)hexyl] pent-4-yne-1,2,3-tricarboxylate
SMILESC#CC(C(=O)OCCCCCCOC(F)(F)F)C(CC(=O)OCCCCCCOC(F)(F)F)C(=O)OCCCCCCOC(F)(F)F
InChIInChI=1S/C29H41F9O9/c1-2-22(25(40)43-16-10-4-7-13-19-46-28(33,34)35)23(26(41)44-17-11-5-8-14-20-47-29(36,37)38)21-24(39)42-15-9-3-6-12-18-45-27(30,31)32/h1,22-23H,3-21H2
InChIKeyOZKDNDZCLJMSJX-UHFFFAOYSA-N
MW704.62 g/mol
LogP7.16
Rot. Bonds26

About tris[6-(trifluoromethoxy)hexyl] pent-4-yne-1,2,3-tricarboxylate

tris[6-(trifluoromethoxy)hexyl] pent-4-yne-1,2,3-tricarboxylate (PubChem CID 91396902) has the molecular formula C29H41F9O9 and a molecular weight of 704.62 g/mol. Its IUPAC name is tris[6-(trifluoromethoxy)hexyl] pent-4-yne-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris[6-(trifluoromethoxy)hexyl] pent-4-yne-1,2,3-tricarboxylate
PubChem CID91396902
Molecular FormulaC29H41F9O9
Molecular Weight704.62 g/mol
Exact Mass704.26
IUPAC Nametris[6-(trifluoromethoxy)hexyl] pent-4-yne-1,2,3-tricarboxylate
SMILESC#CC(C(=O)OCCCCCCOC(F)(F)F)C(CC(=O)OCCCCCCOC(F)(F)F)C(=O)OCCCCCCOC(F)(F)F
InChIInChI=1S/C29H41F9O9/c1-2-22(25(40)43-16-10-4-7-13-19-46-28(33,34)35)23(26(41)44-17-11-5-8-14-20-47-29(36,37)38)21-24(39)42-15-9-3-6-12-18-45-27(30,31)32/h1,22-23H,3-21H2
InChIKeyOZKDNDZCLJMSJX-UHFFFAOYSA-N
XLogP7.16
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.62
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid
CID 58271632
sodium 1,4-dioxo-1,4-bis[5-(trifluoromethoxy)pentoxy]butane-2-sulfonate
CID 46222188
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
13-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid
CID 87196607
1-isocyanato-4-(trifluoromethoxy)butane
CID 91926873
ethenol;5-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)pentyl prop-2-enoate
CID 91459836
1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate
CID 101279047
1-O,3-O-diheptyl 2-O-(2-hydroxybutyl) butane-1,2,3-tricarboxylate
CID 101279023
bis[6-(trifluoromethoxy)hexyl] (2Z)-2-[(E)-2-[6-(trifluoromethoxy)hexoxy]pent-2-enylidene]butanedioate
CID 143923173
benzyl 5-(trifluoromethoxy)pentanoate
CID 163279648
tetrakis(10-methylundecyl) hexane-1,2,4,5-tetracarboxylate
CID 141394509
18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649

Frequently Asked Questions

What is the IUPAC name of tris[6-(trifluoromethoxy)hexyl] pent-4-yne-1,2,3-tricarboxylate?
The IUPAC name of tris[6-(trifluoromethoxy)hexyl] pent-4-yne-1,2,3-tricarboxylate (CID 91396902) is tris[6-(trifluoromethoxy)hexyl] pent-4-yne-1,2,3-tricarboxylate.
What is the SMILES notation for tris[6-(trifluoromethoxy)hexyl] pent-4-yne-1,2,3-tricarboxylate?
The canonical SMILES for tris[6-(trifluoromethoxy)hexyl] pent-4-yne-1,2,3-tricarboxylate is C#CC(C(=O)OCCCCCCOC(F)(F)F)C(CC(=O)OCCCCCCOC(F)(F)F)C(=O)OCCCCCCOC(F)(F)F.
What is the InChIKey of tris[6-(trifluoromethoxy)hexyl] pent-4-yne-1,2,3-tricarboxylate?
The InChIKey is OZKDNDZCLJMSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F9O9/c1-2-22(25(40)43-16-10-4-7-13-19-46-28(33,34)35)23(26(41)44-17-11-5-8-14-20-47-29(36,37)38)21-24(39)42-15-9-3-6-12-18-45-27(30,31)32/h1,22-23H,3-21H2.
What are the key properties of tris[6-(trifluoromethoxy)hexyl] pent-4-yne-1,2,3-tricarboxylate?
tris[6-(trifluoromethoxy)hexyl] pent-4-yne-1,2,3-tricarboxylate has a molecular weight of 704.62 g/mol, XLogP of 7.16, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris[6-(trifluoromethoxy)hexyl] pent-4-yne-1,2,3-tricarboxylate is sourced from PubChem (CID 91396902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).