1-O-butyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate

C14H23F3O4 — CID 91732448

IUPAC1-O-butyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate
SMILESCCCCOC(=O)C(CC)(CC)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C14H23F3O4/c1-5-8-9-20-11(18)13(6-2,7-3)12(19)21-10(4)14(15,16)17/h10H,5-9H2,1-4H3
InChIKeyCTIJGIQDHWXBQD-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.63
Rot. Bonds8

About 1-O-butyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate

1-O-butyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate (PubChem CID 91732448) has the molecular formula C14H23F3O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-O-butyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate
PubChem CID91732448
Molecular FormulaC14H23F3O4
Molecular Weight312.33 g/mol
Exact Mass312.15
IUPAC Name1-O-butyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate
SMILESCCCCOC(=O)C(CC)(CC)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C14H23F3O4/c1-5-8-9-20-11(18)13(6-2,7-3)12(19)21-10(4)14(15,16)17/h10H,5-9H2,1-4H3
InChIKeyCTIJGIQDHWXBQD-UHFFFAOYSA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.63
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'}

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Related Compounds

Diethyl diethylmalonate
CID 66165
Malonic acid, diethyl-, ethyl isobutyl ester
CID 45261
Dibutyl diethylmalonate
CID 296286
2-(1-Ethoxy-2,2-difluoroethyl)propanedioic acid 1,3-diethyl ester
CID 132093393
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
Diethylmalonic acid, 2-fluoroethyl hexyl ester
CID 91691962
Diethylmalonic acid, pentyl 1,1,1-trifluoroprop-2-yl ester
CID 91691985
Diethylmalonic acid, hexyl 1,1,1-trifluoroprop-2-yl ester
CID 91691986

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-butyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate (CID 91732448) is 1-O-butyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-butyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-butyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate is CCCCOC(=O)C(CC)(CC)C(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-butyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate?
The InChIKey is CTIJGIQDHWXBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O4/c1-5-8-9-20-11(18)13(6-2,7-3)12(19)21-10(4)14(15,16)17/h10H,5-9H2,1-4H3.
What are the key properties of 1-O-butyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate?
1-O-butyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate has a molecular weight of 312.33 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91732448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).