methyl 4,4-difluoro-3,3-dihydroxybutanoate

C5H8F2O4 — CID 13179262

IUPACmethyl 4,4-difluoro-3,3-dihydroxybutanoate
SMILESCOC(=O)CC(O)(O)C(F)F
InChIInChI=1S/C5H8F2O4/c1-11-3(8)2-5(9,10)4(6)7/h4,9-10H,2H2,1H3
InChIKeyZBAPRCHWSPEMOG-UHFFFAOYSA-N
MW170.11 g/mol
LogP-0.50
Rot. Bonds3

About methyl 4,4-difluoro-3,3-dihydroxybutanoate

methyl 4,4-difluoro-3,3-dihydroxybutanoate (PubChem CID 13179262) has the molecular formula C5H8F2O4 and a molecular weight of 170.11 g/mol. Its IUPAC name is methyl 4,4-difluoro-3,3-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-3,3-dihydroxybutanoate
PubChem CID13179262
Molecular FormulaC5H8F2O4
Molecular Weight170.11 g/mol
Exact Mass170.04
IUPAC Namemethyl 4,4-difluoro-3,3-dihydroxybutanoate
SMILESCOC(=O)CC(O)(O)C(F)F
InChIInChI=1S/C5H8F2O4/c1-11-3(8)2-5(9,10)4(6)7/h4,9-10H,2H2,1H3
InChIKeyZBAPRCHWSPEMOG-UHFFFAOYSA-N
XLogP-0.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.11
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4,4,4-trifluoro-3-hydroxybutanoate
CID 136210
Ethyl (R)-(+)-4,4,4-trifluoro-3-hydroxybutyrate
CID 1810277
(+/-)-3-Hydroxybutyric acid, trifluoroacetate
CID 91694718
Ethyl 2,2-difluoro-3-hydroxy-3-methylbutanoate
CID 10487666
Ethyl 4,4-difluoro-3-hydroxybutanoate
CID 14383477
Ethyl 2,2-difluoro-3-hydroxybutanoate
CID 21239151
(S)-Ethyl 3-Hydroxy-4,4,4-Trifluorobutyrate
CID 1810276
Methyl 4,4,4-trifluoro-3,3-dimethoxybutanoate
CID 2775539
Isopropyl 4,4,4-trifluoro-3-hydroxybutyrate
CID 10313549
(+/-)-3-Hydroxybutyric acid, heptafluorobutyrate
CID 91691570
(+/-)-3-Hydroxybutyric acid, pentafluoropropionate
CID 91710261
Ethyl 4,4,4-trifluoro-3,3-dihydroxy-2-methylbutanoate
CID 18987703

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-3,3-dihydroxybutanoate?
The IUPAC name of methyl 4,4-difluoro-3,3-dihydroxybutanoate (CID 13179262) is methyl 4,4-difluoro-3,3-dihydroxybutanoate.
What is the SMILES notation for methyl 4,4-difluoro-3,3-dihydroxybutanoate?
The canonical SMILES for methyl 4,4-difluoro-3,3-dihydroxybutanoate is COC(=O)CC(O)(O)C(F)F.
What is the InChIKey of methyl 4,4-difluoro-3,3-dihydroxybutanoate?
The InChIKey is ZBAPRCHWSPEMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2O4/c1-11-3(8)2-5(9,10)4(6)7/h4,9-10H,2H2,1H3.
What are the key properties of methyl 4,4-difluoro-3,3-dihydroxybutanoate?
methyl 4,4-difluoro-3,3-dihydroxybutanoate has a molecular weight of 170.11 g/mol, XLogP of -0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-3,3-dihydroxybutanoate is sourced from PubChem (CID 13179262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).