methyl (2Z,4E,6E)-7-fluoro-4-methyl-2-propanoylnona-2,4,6-trienoate

C14H19FO3 — CID 143055785

IUPACmethyl (2Z,4E,6E)-7-fluoro-4-methyl-2-propanoylnona-2,4,6-trienoate
SMILESCCC(=O)/C(=C/C(C)=C/C=C(/F)CC)C(=O)OC
InChIInChI=1S/C14H19FO3/c1-5-11(15)8-7-10(3)9-12(13(16)6-2)14(17)18-4/h7-9H,5-6H2,1-4H3/b10-7+,11-8+,12-9-
InChIKeyBJSYZPFAMFSLMO-GVNVBUALSA-N
MW254.30 g/mol
LogP3.27
Rot. Bonds6

About methyl (2Z,4E,6E)-7-fluoro-4-methyl-2-propanoylnona-2,4,6-trienoate

methyl (2Z,4E,6E)-7-fluoro-4-methyl-2-propanoylnona-2,4,6-trienoate (PubChem CID 143055785) has the molecular formula C14H19FO3 and a molecular weight of 254.30 g/mol. Its IUPAC name is methyl (2Z,4E,6E)-7-fluoro-4-methyl-2-propanoylnona-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2Z,4E,6E)-7-fluoro-4-methyl-2-propanoylnona-2,4,6-trienoate
PubChem CID143055785
Molecular FormulaC14H19FO3
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Namemethyl (2Z,4E,6E)-7-fluoro-4-methyl-2-propanoylnona-2,4,6-trienoate
SMILESCCC(=O)/C(=C/C(C)=C/C=C(/F)CC)C(=O)OC
InChIInChI=1S/C14H19FO3/c1-5-11(15)8-7-10(3)9-12(13(16)6-2)14(17)18-4/h7-9H,5-6H2,1-4H3/b10-7+,11-8+,12-9-
InChIKeyBJSYZPFAMFSLMO-GVNVBUALSA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.27
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': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E,6E)-7-fluoro-4-methyl-2-propanoylnona-2,4,6-trienoate?
The IUPAC name of methyl (2Z,4E,6E)-7-fluoro-4-methyl-2-propanoylnona-2,4,6-trienoate (CID 143055785) is methyl (2Z,4E,6E)-7-fluoro-4-methyl-2-propanoylnona-2,4,6-trienoate.
What is the SMILES notation for methyl (2Z,4E,6E)-7-fluoro-4-methyl-2-propanoylnona-2,4,6-trienoate?
The canonical SMILES for methyl (2Z,4E,6E)-7-fluoro-4-methyl-2-propanoylnona-2,4,6-trienoate is CCC(=O)/C(=C/C(C)=C/C=C(/F)CC)C(=O)OC.
What is the InChIKey of methyl (2Z,4E,6E)-7-fluoro-4-methyl-2-propanoylnona-2,4,6-trienoate?
The InChIKey is BJSYZPFAMFSLMO-GVNVBUALSA-N. The full InChI is InChI=1S/C14H19FO3/c1-5-11(15)8-7-10(3)9-12(13(16)6-2)14(17)18-4/h7-9H,5-6H2,1-4H3/b10-7+,11-8+,12-9-.
What are the key properties of methyl (2Z,4E,6E)-7-fluoro-4-methyl-2-propanoylnona-2,4,6-trienoate?
methyl (2Z,4E,6E)-7-fluoro-4-methyl-2-propanoylnona-2,4,6-trienoate has a molecular weight of 254.30 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E,6E)-7-fluoro-4-methyl-2-propanoylnona-2,4,6-trienoate is sourced from PubChem (CID 143055785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).