methyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate

C8H3F9O3 — CID 20541670

IUPACmethyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate
SMILESCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)C(F)=C(F)F
InChIInChI=1S/C8H3F9O3/c1-20-5(19)7(14,15)8(16,17)6(12,13)3(18)2(9)4(10)11/h1H3
InChIKeyHVYDHXWIGOKTBC-UHFFFAOYSA-N
MW318.09 g/mol
LogP2.71
Rot. Bonds5

About methyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate

methyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate (PubChem CID 20541670) has the molecular formula C8H3F9O3 and a molecular weight of 318.09 g/mol. Its IUPAC name is methyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate
PubChem CID20541670
Molecular FormulaC8H3F9O3
Molecular Weight318.09 g/mol
Exact Mass317.99
IUPAC Namemethyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate
SMILESCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)C(F)=C(F)F
InChIInChI=1S/C8H3F9O3/c1-20-5(19)7(14,15)8(16,17)6(12,13)3(18)2(9)4(10)11/h1H3
InChIKeyHVYDHXWIGOKTBC-UHFFFAOYSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.09
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2,2,3,3,5,6,6-heptafluoro-4-oxohex-5-enoate
CID 19741883
methyl 2,2,3,3,5,6,6,8,9,9-decafluoro-4,7-dioxo-5-(trifluoromethyl)non-8-enoate
CID 54036213
dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
CID 2737119
2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride
CID 88741812
methyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate
CID 11403991
methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
CID 2782477
methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate
CID 11058590
methyl 2,2,3,3,4,4-hexafluoro-5-hydroxypentanoate
CID 88623685
methyl 2,2,3,3,4,4,5,5-octafluoro-6-hydroxy-6-methoxyhexanoate
CID 171417883
methyl 2,2-difluoro-3,3-dihydroxybutanoate
CID 91543242
1,1,2,4,4,5,5-heptafluoro-5-iodopent-1-en-3-one
CID 141020576
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate?
The IUPAC name of methyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate (CID 20541670) is methyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate.
What is the SMILES notation for methyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate?
The canonical SMILES for methyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate is COC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)C(F)=C(F)F.
What is the InChIKey of methyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate?
The InChIKey is HVYDHXWIGOKTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F9O3/c1-20-5(19)7(14,15)8(16,17)6(12,13)3(18)2(9)4(10)11/h1H3.
What are the key properties of methyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate?
methyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate has a molecular weight of 318.09 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate is sourced from PubChem (CID 20541670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).