1-O-(2,2,3,3,4,4-hexafluorobutyl) 5-O-tridecyl 2-ethyl-4-methylpentanedioate

C25H42F6O4 — CID 22085376

IUPAC1-O-(2,2,3,3,4,4-hexafluorobutyl) 5-O-tridecyl 2-ethyl-4-methylpentanedioate
SMILESCCCCCCCCCCCCCOC(=O)C(C)CC(CC)C(=O)OCC(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C25H42F6O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-34-21(32)19(3)17-20(5-2)22(33)35-18-24(28,29)25(30,31)23(26)27/h19-20,23H,4-18H2,1-3H3
InChIKeyYLAPXKOVFVMQBM-UHFFFAOYSA-N
MW520.60 g/mol
LogP7.97
Rot. Bonds21

About 1-O-(2,2,3,3,4,4-hexafluorobutyl) 5-O-tridecyl 2-ethyl-4-methylpentanedioate

1-O-(2,2,3,3,4,4-hexafluorobutyl) 5-O-tridecyl 2-ethyl-4-methylpentanedioate (PubChem CID 22085376) has the molecular formula C25H42F6O4 and a molecular weight of 520.60 g/mol. Its IUPAC name is 1-O-(2,2,3,3,4,4-hexafluorobutyl) 5-O-tridecyl 2-ethyl-4-methylpentanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,3,4,4-hexafluorobutyl) 5-O-tridecyl 2-ethyl-4-methylpentanedioate
PubChem CID22085376
Molecular FormulaC25H42F6O4
Molecular Weight520.60 g/mol
Exact Mass520.30
IUPAC Name1-O-(2,2,3,3,4,4-hexafluorobutyl) 5-O-tridecyl 2-ethyl-4-methylpentanedioate
SMILESCCCCCCCCCCCCCOC(=O)C(C)CC(CC)C(=O)OCC(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C25H42F6O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-34-21(32)19(3)17-20(5-2)22(33)35-18-24(28,29)25(30,31)23(26)27/h19-20,23H,4-18H2,1-3H3
InChIKeyYLAPXKOVFVMQBM-UHFFFAOYSA-N
XLogP7.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pentanedioic acid, 1,5-diisodecyl ester
CID 62848
Pentadecafluorooctanoic acid, 2-ethylhexyl ester
CID 91693073
Glutaric acid, 2-ethylhexyl 2,2,3,4,4,4-hexafluorobutyl ester
CID 91695596
Glutaric acid, 2-(cyclohexyl)ethyl 1,1,1-trifluoroprop-2-yl ester
CID 91697759
Glutaric acid, cyclohexylmethyl 2,2,3,3-tetrafluoropropyl ester
CID 91700749
Glutaric acid, cyclohexylmethyl 2,2,3,3,3-pentafluoropropyl ester
CID 91700750
Glutaric acid, cyclohexylmethyl 2,2,3,4,4,4-hexafluorobutyl ester
CID 91700765
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl 2-ethylcyclohexyl ester
CID 91704673
Glutaric acid, dodecyl 2,2,2-triluoroethyl ester
CID 91708879
Glutaric acid, 2,2,2-triluoroethyl tridecyl ester
CID 91708880
Glutaric acid, 2,2,2-triluoroethyl tetradecyl ester
CID 91708881
Glutaric acid, 2,2,2-triluoroethyl pentadecyl ester
CID 91708882

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,3,4,4-hexafluorobutyl) 5-O-tridecyl 2-ethyl-4-methylpentanedioate?
The IUPAC name of 1-O-(2,2,3,3,4,4-hexafluorobutyl) 5-O-tridecyl 2-ethyl-4-methylpentanedioate (CID 22085376) is 1-O-(2,2,3,3,4,4-hexafluorobutyl) 5-O-tridecyl 2-ethyl-4-methylpentanedioate.
What is the SMILES notation for 1-O-(2,2,3,3,4,4-hexafluorobutyl) 5-O-tridecyl 2-ethyl-4-methylpentanedioate?
The canonical SMILES for 1-O-(2,2,3,3,4,4-hexafluorobutyl) 5-O-tridecyl 2-ethyl-4-methylpentanedioate is CCCCCCCCCCCCCOC(=O)C(C)CC(CC)C(=O)OCC(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-(2,2,3,3,4,4-hexafluorobutyl) 5-O-tridecyl 2-ethyl-4-methylpentanedioate?
The InChIKey is YLAPXKOVFVMQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42F6O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-34-21(32)19(3)17-20(5-2)22(33)35-18-24(28,29)25(30,31)23(26)27/h19-20,23H,4-18H2,1-3H3.
What are the key properties of 1-O-(2,2,3,3,4,4-hexafluorobutyl) 5-O-tridecyl 2-ethyl-4-methylpentanedioate?
1-O-(2,2,3,3,4,4-hexafluorobutyl) 5-O-tridecyl 2-ethyl-4-methylpentanedioate has a molecular weight of 520.60 g/mol, XLogP of 7.97, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,3,4,4-hexafluorobutyl) 5-O-tridecyl 2-ethyl-4-methylpentanedioate is sourced from PubChem (CID 22085376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).