methyl 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate

C11H11FO3 — CID 143320526

IUPACmethyl 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1=CCC=C(F)C=C1
InChIInChI=1S/C11H11FO3/c1-15-11(14)7-10(13)8-3-2-4-9(12)6-5-8/h3-6H,2,7H2,1H3
InChIKeyBJLBQIXFQDTVRW-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.86
Rot. Bonds3

About methyl 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate

methyl 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate (PubChem CID 143320526) has the molecular formula C11H11FO3 and a molecular weight of 210.20 g/mol. Its IUPAC name is methyl 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate
PubChem CID143320526
Molecular FormulaC11H11FO3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Namemethyl 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1=CCC=C(F)C=C1
InChIInChI=1S/C11H11FO3/c1-15-11(14)7-10(13)8-3-2-4-9(12)6-5-8/h3-6H,2,7H2,1H3
InChIKeyBJLBQIXFQDTVRW-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-cyclohepta-1,3,5-trien-1-yl-3-oxopropanoate
CID 11805864
ethyl (4E)-7-fluoro-4-methyl-3-oxonona-4,7-dienoate
CID 90857970
Ethyl 3-(2-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate
CID 142263806
methyl (2Z,4E,6E)-7-fluoro-4-methyl-2-propanoylnona-2,4,6-trienoate
CID 143055785
Methyl 3-oxoocta-4,6-dienoate
CID 73186709
Methyl 7-methyl-3-oxoocta-4,6-dienoate
CID 85537050
methyl (5Z)-7-fluoro-4-methylidene-3-oxoocta-5,7-dienoate
CID 142109123
methyl (E)-5-(cyclopenten-1-yl)-3-oxopent-4-enoate
CID 13682517
Ethyl 3-cyclohexa-1,5-dien-1-yl-3-oxopropanoate
CID 20072012
Methyl 5-(cyclopenten-1-yl)-3-oxo-4-pentenoate
CID 53916157
Methyl 6-oxocyclohexa-1,3-diene-1-carboxylate
CID 58499303
Ethyl 2-(2-fluorobenzene-5-ide-1-carbonyl)prop-2-enoate;tungsten;yttrium
CID 59112030

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate (CID 143320526) is methyl 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate is COC(=O)CC(=O)C1=CCC=C(F)C=C1.
What is the InChIKey of methyl 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate?
The InChIKey is BJLBQIXFQDTVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3/c1-15-11(14)7-10(13)8-3-2-4-9(12)6-5-8/h3-6H,2,7H2,1H3.
What are the key properties of methyl 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate?
methyl 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate has a molecular weight of 210.20 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate is sourced from PubChem (CID 143320526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).