ethyl 3-fluoro-4-methyl-2-prop-1-enylhept-2-enoate

C13H21FO2 — CID 123470384

IUPACethyl 3-fluoro-4-methyl-2-prop-1-enylhept-2-enoate
SMILESCC=CC(C(=O)OCC)=C(F)C(C)CCC
InChIInChI=1S/C13H21FO2/c1-5-8-10(4)12(14)11(9-6-2)13(15)16-7-3/h6,9-10H,5,7-8H2,1-4H3
InChIKeyGJYIBMSJWLJGAQ-UHFFFAOYSA-N
MW228.31 g/mol
LogP3.79
Rot. Bonds6

About ethyl 3-fluoro-4-methyl-2-prop-1-enylhept-2-enoate

ethyl 3-fluoro-4-methyl-2-prop-1-enylhept-2-enoate (PubChem CID 123470384) has the molecular formula C13H21FO2 and a molecular weight of 228.31 g/mol. Its IUPAC name is ethyl 3-fluoro-4-methyl-2-prop-1-enylhept-2-enoate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-methyl-2-prop-1-enylhept-2-enoate
PubChem CID123470384
Molecular FormulaC13H21FO2
Molecular Weight228.31 g/mol
Exact Mass228.15
IUPAC Nameethyl 3-fluoro-4-methyl-2-prop-1-enylhept-2-enoate
SMILESCC=CC(C(=O)OCC)=C(F)C(C)CCC
InChIInChI=1S/C13H21FO2/c1-5-8-10(4)12(14)11(9-6-2)13(15)16-7-3/h6,9-10H,5,7-8H2,1-4H3
InChIKeyGJYIBMSJWLJGAQ-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 3-fluoro-4-methyl-2-prop-1-enylhept-2-enoate?
The IUPAC name of ethyl 3-fluoro-4-methyl-2-prop-1-enylhept-2-enoate (CID 123470384) is ethyl 3-fluoro-4-methyl-2-prop-1-enylhept-2-enoate.
What is the SMILES notation for ethyl 3-fluoro-4-methyl-2-prop-1-enylhept-2-enoate?
The canonical SMILES for ethyl 3-fluoro-4-methyl-2-prop-1-enylhept-2-enoate is CC=CC(C(=O)OCC)=C(F)C(C)CCC.
What is the InChIKey of ethyl 3-fluoro-4-methyl-2-prop-1-enylhept-2-enoate?
The InChIKey is GJYIBMSJWLJGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO2/c1-5-8-10(4)12(14)11(9-6-2)13(15)16-7-3/h6,9-10H,5,7-8H2,1-4H3.
What are the key properties of ethyl 3-fluoro-4-methyl-2-prop-1-enylhept-2-enoate?
ethyl 3-fluoro-4-methyl-2-prop-1-enylhept-2-enoate has a molecular weight of 228.31 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-methyl-2-prop-1-enylhept-2-enoate is sourced from PubChem (CID 123470384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).