1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-propyl 2,2-diethylpropanedioate

C14H19F7O4 — CID 91691575

IUPAC1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-propyl 2,2-diethylpropanedioate
SMILESCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F7O4/c1-4-7-24-9(22)11(5-2,6-3)10(23)25-8-12(15,16)13(17,18)14(19,20)21/h4-8H2,1-3H3
InChIKeyJTQWDBBWAQXEMN-UHFFFAOYSA-N
MW384.29 g/mol
LogP4.12
Rot. Bonds9

About 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-propyl 2,2-diethylpropanedioate

1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-propyl 2,2-diethylpropanedioate (PubChem CID 91691575) has the molecular formula C14H19F7O4 and a molecular weight of 384.29 g/mol. Its IUPAC name is 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-propyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-propyl 2,2-diethylpropanedioate
PubChem CID91691575
Molecular FormulaC14H19F7O4
Molecular Weight384.29 g/mol
Exact Mass384.12
IUPAC Name1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-propyl 2,2-diethylpropanedioate
SMILESCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F7O4/c1-4-7-24-9(22)11(5-2,6-3)10(23)25-8-12(15,16)13(17,18)14(19,20)21/h4-8H2,1-3H3
InChIKeyJTQWDBBWAQXEMN-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-propyl 2,2-diethylpropanedioate with MolForge

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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, 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-fluoroethyl pentyl ester
CID 91691881
Dimethylmalonic acid, isohexyl 2,2,3,3-tetrafluoropropyl ester
CID 91691941
Diethylmalonic acid, 2-fluoroethyl hexyl ester
CID 91691962
Dimethylmalonic acid, pentyl 2,2,3,3-tetrafluoropropyl ester
CID 91691978

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-propyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-propyl 2,2-diethylpropanedioate (CID 91691575) is 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-propyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-propyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-propyl 2,2-diethylpropanedioate is CCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-propyl 2,2-diethylpropanedioate?
The InChIKey is JTQWDBBWAQXEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F7O4/c1-4-7-24-9(22)11(5-2,6-3)10(23)25-8-12(15,16)13(17,18)14(19,20)21/h4-8H2,1-3H3.
What are the key properties of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-propyl 2,2-diethylpropanedioate?
1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-propyl 2,2-diethylpropanedioate has a molecular weight of 384.29 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-propyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91691575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).