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

C15H23F5O4 — CID 91692028

IUPAC1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H23F5O4/c1-4-7-8-9-23-11(21)13(5-2,6-3)12(22)24-10-14(16,17)15(18,19)20/h4-10H2,1-3H3
InChIKeyWWWBFICHNVQQAB-UHFFFAOYSA-N
MW362.34 g/mol
LogP4.27
Rot. Bonds10

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

1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-pentyl 2,2-diethylpropanedioate (PubChem CID 91692028) has the molecular formula C15H23F5O4 and a molecular weight of 362.34 g/mol. Its IUPAC name is 1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-pentyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-pentyl 2,2-diethylpropanedioate
PubChem CID91692028
Molecular FormulaC15H23F5O4
Molecular Weight362.34 g/mol
Exact Mass362.15
IUPAC Name1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H23F5O4/c1-4-7-8-9-23-11(21)13(5-2,6-3)12(22)24-10-14(16,17)15(18,19)20/h4-10H2,1-3H3
InChIKeyWWWBFICHNVQQAB-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 54.27
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

Diethyl diethylmalonate
CID 66165
Dibutyl diethylmalonate
CID 296286
Dimethylmalonic acid, isohexyl 2,2,3,3,3-pentafluoropropyl ester
CID 91691350
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, 2,2,3,4,4,4-hexafluorobutyl isohexyl ester
CID 91691471
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
Diethylmalonic acid, 2-fluoroethyl pentyl ester
CID 91691881

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-pentyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-pentyl 2,2-diethylpropanedioate (CID 91692028) is 1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-pentyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-pentyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-pentyl 2,2-diethylpropanedioate is CCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-pentyl 2,2-diethylpropanedioate?
The InChIKey is WWWBFICHNVQQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F5O4/c1-4-7-8-9-23-11(21)13(5-2,6-3)12(22)24-10-14(16,17)15(18,19)20/h4-10H2,1-3H3.
What are the key properties of 1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-pentyl 2,2-diethylpropanedioate?
1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-pentyl 2,2-diethylpropanedioate has a molecular weight of 362.34 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-pentyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91692028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).