methyl (5Z)-7-fluoro-4-methylidene-3-oxoocta-5,7-dienoate

C10H11FO3 — CID 142109123

IUPACmethyl (5Z)-7-fluoro-4-methylidene-3-oxoocta-5,7-dienoate
SMILESC=C(F)/C=C\C(=C)C(=O)CC(=O)OC
InChIInChI=1S/C10H11FO3/c1-7(4-5-8(2)11)9(12)6-10(13)14-3/h4-5H,1-2,6H2,3H3/b5-4-
InChIKeyRYIHBOBIYUITPQ-PLNGDYQASA-N
MW198.19 g/mol
LogP1.71
Rot. Bonds5

About methyl (5Z)-7-fluoro-4-methylidene-3-oxoocta-5,7-dienoate

methyl (5Z)-7-fluoro-4-methylidene-3-oxoocta-5,7-dienoate (PubChem CID 142109123) has the molecular formula C10H11FO3 and a molecular weight of 198.19 g/mol. Its IUPAC name is methyl (5Z)-7-fluoro-4-methylidene-3-oxoocta-5,7-dienoate.

Molecular Properties

Compound Namemethyl (5Z)-7-fluoro-4-methylidene-3-oxoocta-5,7-dienoate
PubChem CID142109123
Molecular FormulaC10H11FO3
Molecular Weight198.19 g/mol
Exact Mass198.07
IUPAC Namemethyl (5Z)-7-fluoro-4-methylidene-3-oxoocta-5,7-dienoate
SMILESC=C(F)/C=C\C(=C)C(=O)CC(=O)OC
InChIInChI=1S/C10H11FO3/c1-7(4-5-8(2)11)9(12)6-10(13)14-3/h4-5H,1-2,6H2,3H3/b5-4-
InChIKeyRYIHBOBIYUITPQ-PLNGDYQASA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5Z)-7-fluoro-4-methylidene-3-oxoocta-5,7-dienoate?
The IUPAC name of methyl (5Z)-7-fluoro-4-methylidene-3-oxoocta-5,7-dienoate (CID 142109123) is methyl (5Z)-7-fluoro-4-methylidene-3-oxoocta-5,7-dienoate.
What is the SMILES notation for methyl (5Z)-7-fluoro-4-methylidene-3-oxoocta-5,7-dienoate?
The canonical SMILES for methyl (5Z)-7-fluoro-4-methylidene-3-oxoocta-5,7-dienoate is C=C(F)/C=C\C(=C)C(=O)CC(=O)OC.
What is the InChIKey of methyl (5Z)-7-fluoro-4-methylidene-3-oxoocta-5,7-dienoate?
The InChIKey is RYIHBOBIYUITPQ-PLNGDYQASA-N. The full InChI is InChI=1S/C10H11FO3/c1-7(4-5-8(2)11)9(12)6-10(13)14-3/h4-5H,1-2,6H2,3H3/b5-4-.
What are the key properties of methyl (5Z)-7-fluoro-4-methylidene-3-oxoocta-5,7-dienoate?
methyl (5Z)-7-fluoro-4-methylidene-3-oxoocta-5,7-dienoate has a molecular weight of 198.19 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-7-fluoro-4-methylidene-3-oxoocta-5,7-dienoate is sourced from PubChem (CID 142109123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).