7-ethoxy-2,4-difluoro-3-oxohept-6-enoic acid

C9H12F2O4 — CID 175392512

IUPAC7-ethoxy-2,4-difluoro-3-oxohept-6-enoic acid
SMILESCCOC=CCC(F)C(=O)C(F)C(=O)O
InChIInChI=1S/C9H12F2O4/c1-2-15-5-3-4-6(10)8(12)7(11)9(13)14/h3,5-7H,2,4H2,1H3,(H,13,14)
InChIKeyJPLCUUGKWVOGEO-UHFFFAOYSA-N
MW222.19 g/mol
LogP1.26
Rot. Bonds7

About 7-ethoxy-2,4-difluoro-3-oxohept-6-enoic acid

7-ethoxy-2,4-difluoro-3-oxohept-6-enoic acid (PubChem CID 175392512) has the molecular formula C9H12F2O4 and a molecular weight of 222.19 g/mol. Its IUPAC name is 7-ethoxy-2,4-difluoro-3-oxohept-6-enoic acid.

Molecular Properties

Compound Name7-ethoxy-2,4-difluoro-3-oxohept-6-enoic acid
PubChem CID175392512
Molecular FormulaC9H12F2O4
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name7-ethoxy-2,4-difluoro-3-oxohept-6-enoic acid
SMILESCCOC=CCC(F)C(=O)C(F)C(=O)O
InChIInChI=1S/C9H12F2O4/c1-2-15-5-3-4-6(10)8(12)7(11)9(13)14/h3,5-7H,2,4H2,1H3,(H,13,14)
InChIKeyJPLCUUGKWVOGEO-UHFFFAOYSA-N
XLogP1.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-3-oxoheptanoic acid
CID 175385546
diethyl 2-[(E)-3-ethoxyprop-2-enyl]propanedioate
CID 13218045
(Z)-1-ethoxy-4-methylhex-1-ene
CID 11400836
(Z)-4-ethoxy-1-phenylbut-3-en-1-ol
CID 44889759
4-ethoxy-1-phenylbut-3-en-1-ol
CID 4552736
(Z)-1-ethoxypent-1-ene
CID 12512190
2-ethoxyethenyl acetate
CID 548203
ethanol;3-ethoxyprop-2-enoic acid
CID 173050245
ethanol;3-ethoxyprop-2-enoic acid
CID 173210904
(E)-5-ethoxypent-4-en-1-ol
CID 18436659
ethyl acetate;2-fluoro-3-oxobutanoic acid;hydrate
CID 174333289
CID 88648696
CID 88648696

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2,4-difluoro-3-oxohept-6-enoic acid?
The IUPAC name of 7-ethoxy-2,4-difluoro-3-oxohept-6-enoic acid (CID 175392512) is 7-ethoxy-2,4-difluoro-3-oxohept-6-enoic acid.
What is the SMILES notation for 7-ethoxy-2,4-difluoro-3-oxohept-6-enoic acid?
The canonical SMILES for 7-ethoxy-2,4-difluoro-3-oxohept-6-enoic acid is CCOC=CCC(F)C(=O)C(F)C(=O)O.
What is the InChIKey of 7-ethoxy-2,4-difluoro-3-oxohept-6-enoic acid?
The InChIKey is JPLCUUGKWVOGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O4/c1-2-15-5-3-4-6(10)8(12)7(11)9(13)14/h3,5-7H,2,4H2,1H3,(H,13,14).
What are the key properties of 7-ethoxy-2,4-difluoro-3-oxohept-6-enoic acid?
7-ethoxy-2,4-difluoro-3-oxohept-6-enoic acid has a molecular weight of 222.19 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2,4-difluoro-3-oxohept-6-enoic acid is sourced from PubChem (CID 175392512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).