4-ethoxycarbonyl-3,3-difluorohexanoic acid

C9H14F2O4 — CID 126640353

IUPAC4-ethoxycarbonyl-3,3-difluorohexanoic acid
SMILESCCOC(=O)C(CC)C(F)(F)CC(=O)O
InChIInChI=1S/C9H14F2O4/c1-3-6(8(14)15-4-2)9(10,11)5-7(12)13/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyCXSOHFBKTSJRKF-UHFFFAOYSA-N
MW224.20 g/mol
LogP1.69
Rot. Bonds6

About 4-ethoxycarbonyl-3,3-difluorohexanoic acid

4-ethoxycarbonyl-3,3-difluorohexanoic acid (PubChem CID 126640353) has the molecular formula C9H14F2O4 and a molecular weight of 224.20 g/mol. Its IUPAC name is 4-ethoxycarbonyl-3,3-difluorohexanoic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-3,3-difluorohexanoic acid
PubChem CID126640353
Molecular FormulaC9H14F2O4
Molecular Weight224.20 g/mol
Exact Mass224.09
IUPAC Name4-ethoxycarbonyl-3,3-difluorohexanoic acid
SMILESCCOC(=O)C(CC)C(F)(F)CC(=O)O
InChIInChI=1S/C9H14F2O4/c1-3-6(8(14)15-4-2)9(10,11)5-7(12)13/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyCXSOHFBKTSJRKF-UHFFFAOYSA-N
XLogP1.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

rac-2-((1R,2S)-2-(ethoxycarbonyl)cyclopropyl)acetic acid
CID 154577407
3-(2-Methoxy-2-oxoethyl)hexanoic acid
CID 550227
(3S)-5-methoxy-5-oxo-3-(trifluoromethyl)pentanoic acid
CID 124490707
Triethyl 1,1-difluoropentane-1,3,5-tricarboxylate
CID 134837473
Diethyl 3-(trifluoromethyl)pentanedioate
CID 15120316
Diethyl 3-(3,3,3-trifluoropropyl)pentanedioate
CID 18618096
2-[2-(3,3,4,4,5,5-Hexafluoropentoxycarbonyl)butyl]-4-methylpentanedioic acid
CID 23557981
5-Oxo-5-propoxy-2-propyl-3-(trifluoromethyl)pentanoic acid
CID 54114689
1-O-ethyl 5-O-(4,4,4-trifluorobutyl) 2-ethyl-4-methylpentanedioate
CID 57558503
2-Ethyl-2,4,4-trimethyl-5-oxo-5-(2,2,3-trifluorobutoxy)pentanoic acid
CID 58030966
2-Methyl-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxycarbonyl)hexanoic acid
CID 58175830
1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate
CID 58426029

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-3,3-difluorohexanoic acid?
The IUPAC name of 4-ethoxycarbonyl-3,3-difluorohexanoic acid (CID 126640353) is 4-ethoxycarbonyl-3,3-difluorohexanoic acid.
What is the SMILES notation for 4-ethoxycarbonyl-3,3-difluorohexanoic acid?
The canonical SMILES for 4-ethoxycarbonyl-3,3-difluorohexanoic acid is CCOC(=O)C(CC)C(F)(F)CC(=O)O.
What is the InChIKey of 4-ethoxycarbonyl-3,3-difluorohexanoic acid?
The InChIKey is CXSOHFBKTSJRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O4/c1-3-6(8(14)15-4-2)9(10,11)5-7(12)13/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 4-ethoxycarbonyl-3,3-difluorohexanoic acid?
4-ethoxycarbonyl-3,3-difluorohexanoic acid has a molecular weight of 224.20 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-3,3-difluorohexanoic acid is sourced from PubChem (CID 126640353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).