5-O-benzyl 1-O-ethyl 2,2-difluoropentanedioate

C14H16F2O4 — CID 10541178

IUPAC5-O-benzyl 1-O-ethyl 2,2-difluoropentanedioate
SMILESCCOC(=O)C(F)(F)CCC(=O)OCc1ccccc1
InChIInChI=1S/C14H16F2O4/c1-2-19-13(18)14(15,16)9-8-12(17)20-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeySACHMEPHNHFNGM-UHFFFAOYSA-N
MW286.27 g/mol
LogP2.71
Rot. Bonds7

About 5-O-benzyl 1-O-ethyl 2,2-difluoropentanedioate

5-O-benzyl 1-O-ethyl 2,2-difluoropentanedioate (PubChem CID 10541178) has the molecular formula C14H16F2O4 and a molecular weight of 286.27 g/mol. Its IUPAC name is 5-O-benzyl 1-O-ethyl 2,2-difluoropentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-ethyl 2,2-difluoropentanedioate
PubChem CID10541178
Molecular FormulaC14H16F2O4
Molecular Weight286.27 g/mol
Exact Mass286.10
IUPAC Name5-O-benzyl 1-O-ethyl 2,2-difluoropentanedioate
SMILESCCOC(=O)C(F)(F)CCC(=O)OCc1ccccc1
InChIInChI=1S/C14H16F2O4/c1-2-19-13(18)14(15,16)9-8-12(17)20-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeySACHMEPHNHFNGM-UHFFFAOYSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-ethyl 2,2-difluoropentanedioate?
The IUPAC name of 5-O-benzyl 1-O-ethyl 2,2-difluoropentanedioate (CID 10541178) is 5-O-benzyl 1-O-ethyl 2,2-difluoropentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-ethyl 2,2-difluoropentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-ethyl 2,2-difluoropentanedioate is CCOC(=O)C(F)(F)CCC(=O)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 1-O-ethyl 2,2-difluoropentanedioate?
The InChIKey is SACHMEPHNHFNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O4/c1-2-19-13(18)14(15,16)9-8-12(17)20-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3.
What are the key properties of 5-O-benzyl 1-O-ethyl 2,2-difluoropentanedioate?
5-O-benzyl 1-O-ethyl 2,2-difluoropentanedioate has a molecular weight of 286.27 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-ethyl 2,2-difluoropentanedioate is sourced from PubChem (CID 10541178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).