methyl (E)-4-fluoro-3-methyltridec-2-enoate

C15H27FO2 — CID 71578821

IUPACmethyl (E)-4-fluoro-3-methyltridec-2-enoate
SMILESCCCCCCCCCC(F)/C(C)=C/C(=O)OC
InChIInChI=1S/C15H27FO2/c1-4-5-6-7-8-9-10-11-14(16)13(2)12-15(17)18-3/h12,14H,4-11H2,1-3H3/b13-12+
InChIKeyGKFKPPLFOXAIEL-OUKQBFOZSA-N
MW258.38 g/mol
LogP4.58
Rot. Bonds10

About methyl (E)-4-fluoro-3-methyltridec-2-enoate

methyl (E)-4-fluoro-3-methyltridec-2-enoate (PubChem CID 71578821) has the molecular formula C15H27FO2 and a molecular weight of 258.38 g/mol. Its IUPAC name is methyl (E)-4-fluoro-3-methyltridec-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-fluoro-3-methyltridec-2-enoate
PubChem CID71578821
Molecular FormulaC15H27FO2
Molecular Weight258.38 g/mol
Exact Mass258.20
IUPAC Namemethyl (E)-4-fluoro-3-methyltridec-2-enoate
SMILESCCCCCCCCCC(F)/C(C)=C/C(=O)OC
InChIInChI=1S/C15H27FO2/c1-4-5-6-7-8-9-10-11-14(16)13(2)12-15(17)18-3/h12,14H,4-11H2,1-3H3/b13-12+
InChIKeyGKFKPPLFOXAIEL-OUKQBFOZSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-fluoro-3-methyltridec-2-enoate?
The IUPAC name of methyl (E)-4-fluoro-3-methyltridec-2-enoate (CID 71578821) is methyl (E)-4-fluoro-3-methyltridec-2-enoate.
What is the SMILES notation for methyl (E)-4-fluoro-3-methyltridec-2-enoate?
The canonical SMILES for methyl (E)-4-fluoro-3-methyltridec-2-enoate is CCCCCCCCCC(F)/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-fluoro-3-methyltridec-2-enoate?
The InChIKey is GKFKPPLFOXAIEL-OUKQBFOZSA-N. The full InChI is InChI=1S/C15H27FO2/c1-4-5-6-7-8-9-10-11-14(16)13(2)12-15(17)18-3/h12,14H,4-11H2,1-3H3/b13-12+.
What are the key properties of methyl (E)-4-fluoro-3-methyltridec-2-enoate?
methyl (E)-4-fluoro-3-methyltridec-2-enoate has a molecular weight of 258.38 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-fluoro-3-methyltridec-2-enoate is sourced from PubChem (CID 71578821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).