(2S)-2-[2-(2,2-difluoropent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid

C13H20F2O4 — CID 159550863

IUPAC(2S)-2-[2-(2,2-difluoropent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid
SMILESC=CCC(F)(F)COC(=O)CC(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H20F2O4/c1-5-6-13(14,15)8-19-10(16)7-9(11(17)18)12(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,17,18)
InChIKeyXSHYWXIZHCUEAF-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.88
Rot. Bonds7

About (2S)-2-[2-(2,2-difluoropent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid

(2S)-2-[2-(2,2-difluoropent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid (PubChem CID 159550863) has the molecular formula C13H20F2O4 and a molecular weight of 278.29 g/mol. Its IUPAC name is (2S)-2-[2-(2,2-difluoropent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2,2-difluoropent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid
PubChem CID159550863
Molecular FormulaC13H20F2O4
Molecular Weight278.29 g/mol
Exact Mass278.13
IUPAC Name(2S)-2-[2-(2,2-difluoropent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid
SMILESC=CCC(F)(F)COC(=O)CC(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H20F2O4/c1-5-6-13(14,15)8-19-10(16)7-9(11(17)18)12(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,17,18)
InChIKeyXSHYWXIZHCUEAF-UHFFFAOYSA-N
XLogP2.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2,2-difluoropent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[2-(2,2-difluoropent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid (CID 159550863) is (2S)-2-[2-(2,2-difluoropent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-(2,2-difluoropent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[2-(2,2-difluoropent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid is C=CCC(F)(F)COC(=O)CC(C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[2-(2,2-difluoropent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid?
The InChIKey is XSHYWXIZHCUEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2O4/c1-5-6-13(14,15)8-19-10(16)7-9(11(17)18)12(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,17,18).
What are the key properties of (2S)-2-[2-(2,2-difluoropent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid?
(2S)-2-[2-(2,2-difluoropent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid has a molecular weight of 278.29 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2,2-difluoropent-4-enoxy)-2-oxoethyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 159550863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).