1-O-hexyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate

C16H25F5O4 — CID 91692029

IUPAC1-O-hexyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H25F5O4/c1-4-7-8-9-10-24-12(22)14(5-2,6-3)13(23)25-11-15(17,18)16(19,20)21/h4-11H2,1-3H3
InChIKeyWBFNQJHEWSEJQO-UHFFFAOYSA-N
MW376.36 g/mol
LogP4.66
Rot. Bonds11

About 1-O-hexyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate

1-O-hexyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate (PubChem CID 91692029) has the molecular formula C16H25F5O4 and a molecular weight of 376.36 g/mol. Its IUPAC name is 1-O-hexyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-hexyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate
PubChem CID91692029
Molecular FormulaC16H25F5O4
Molecular Weight376.36 g/mol
Exact Mass376.17
IUPAC Name1-O-hexyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H25F5O4/c1-4-7-8-9-10-24-12(22)14(5-2,6-3)13(23)25-11-15(17,18)16(19,20)21/h4-11H2,1-3H3
InChIKeyWBFNQJHEWSEJQO-UHFFFAOYSA-N
XLogP4.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Dimethylmalonic acid, 2,2,3,3,3-pentafluoropropyl pentyl ester
CID 91691369
Dimethylmalonic acid, hexyl 2,2,3,3-tetrafluoropropyl ester
CID 91691371
Dimethylmalonic acid, hexyl 2,2,3,3,3-pentafluoropropyl ester
CID 91691373
Dimethylmalonic acid, nonyl 2,2,3,3-tetrafluoropropyl ester
CID 91691374
Dimethylmalonic acid, decyl 2,2,3,3-tetrafluoropropyl ester
CID 91691516
Dimethylmalonic acid, nonyl 2,2,3,3,3-pentafluoropropyl ester
CID 91691518
Dimethylmalonic acid, decyl 2,2,3,3,3-pentafluoropropyl ester
CID 91691519
Dimethylmalonic acid, 2,2,3,4,4,4-hexafluorobutyl nonyl ester
CID 91691520
Diethylmalonic acid, 2,2,3,3,4,4,4-heptafluorobutyl hexyl ester
CID 91691552
Diethylmalonic acid, hexyl 2,2,3,3-tetrafluoropropyl ester
CID 91691553
Diethylmalonic acid, 2,2,3,3,4,4,4-heptafluorobutyl pentyl ester
CID 91691564
Diethylmalonic acid, 2,2,3,3,4,4,4-heptafluorobutyl propyl ester
CID 91691575

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-hexyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate (CID 91692029) is 1-O-hexyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-hexyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-hexyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate is CCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-hexyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate?
The InChIKey is WBFNQJHEWSEJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F5O4/c1-4-7-8-9-10-24-12(22)14(5-2,6-3)13(23)25-11-15(17,18)16(19,20)21/h4-11H2,1-3H3.
What are the key properties of 1-O-hexyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate?
1-O-hexyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate has a molecular weight of 376.36 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91692029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).