2,2-difluoro-4-methyl-3-prop-2-enoxypentanoic acid

C9H14F2O3 — CID 164746303

IUPAC2,2-difluoro-4-methyl-3-prop-2-enoxypentanoic acid
SMILESC=CCOC(C(C)C)C(F)(F)C(=O)O
InChIInChI=1S/C9H14F2O3/c1-4-5-14-7(6(2)3)9(10,11)8(12)13/h4,6-7H,1,5H2,2-3H3,(H,12,13)
InChIKeyOEFSQPDWTGPGLR-UHFFFAOYSA-N
MW208.20 g/mol
LogP1.93
Rot. Bonds6

About 2,2-difluoro-4-methyl-3-prop-2-enoxypentanoic acid

2,2-difluoro-4-methyl-3-prop-2-enoxypentanoic acid (PubChem CID 164746303) has the molecular formula C9H14F2O3 and a molecular weight of 208.20 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-prop-2-enoxypentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-prop-2-enoxypentanoic acid
PubChem CID164746303
Molecular FormulaC9H14F2O3
Molecular Weight208.20 g/mol
Exact Mass208.09
IUPAC Name2,2-difluoro-4-methyl-3-prop-2-enoxypentanoic acid
SMILESC=CCOC(C(C)C)C(F)(F)C(=O)O
InChIInChI=1S/C9H14F2O3/c1-4-5-14-7(6(2)3)9(10,11)8(12)13/h4,6-7H,1,5H2,2-3H3,(H,12,13)
InChIKeyOEFSQPDWTGPGLR-UHFFFAOYSA-N
XLogP1.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,2-difluoro-4-methyl-3-prop-2-enoxypentanoic acid?
The IUPAC name of 2,2-difluoro-4-methyl-3-prop-2-enoxypentanoic acid (CID 164746303) is 2,2-difluoro-4-methyl-3-prop-2-enoxypentanoic acid.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-prop-2-enoxypentanoic acid?
The canonical SMILES for 2,2-difluoro-4-methyl-3-prop-2-enoxypentanoic acid is C=CCOC(C(C)C)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-4-methyl-3-prop-2-enoxypentanoic acid?
The InChIKey is OEFSQPDWTGPGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O3/c1-4-5-14-7(6(2)3)9(10,11)8(12)13/h4,6-7H,1,5H2,2-3H3,(H,12,13).
What are the key properties of 2,2-difluoro-4-methyl-3-prop-2-enoxypentanoic acid?
2,2-difluoro-4-methyl-3-prop-2-enoxypentanoic acid has a molecular weight of 208.20 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3-prop-2-enoxypentanoic acid is sourced from PubChem (CID 164746303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).