ethyl 2-fluoro-6,6-dimethoxy-4-methylhexa-2,4-dienoate

C11H17FO4 — CID 54120246

IUPACethyl 2-fluoro-6,6-dimethoxy-4-methylhexa-2,4-dienoate
SMILESCCOC(=O)C(F)=CC(C)=CC(OC)OC
InChIInChI=1S/C11H17FO4/c1-5-16-11(13)9(12)6-8(2)7-10(14-3)15-4/h6-7,10H,5H2,1-4H3
InChIKeyNNEMJNRMMDFFSK-UHFFFAOYSA-N
MW232.25 g/mol
LogP1.97
Rot. Bonds6

About ethyl 2-fluoro-6,6-dimethoxy-4-methylhexa-2,4-dienoate

ethyl 2-fluoro-6,6-dimethoxy-4-methylhexa-2,4-dienoate (PubChem CID 54120246) has the molecular formula C11H17FO4 and a molecular weight of 232.25 g/mol. Its IUPAC name is ethyl 2-fluoro-6,6-dimethoxy-4-methylhexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl 2-fluoro-6,6-dimethoxy-4-methylhexa-2,4-dienoate
PubChem CID54120246
Molecular FormulaC11H17FO4
Molecular Weight232.25 g/mol
Exact Mass232.11
IUPAC Nameethyl 2-fluoro-6,6-dimethoxy-4-methylhexa-2,4-dienoate
SMILESCCOC(=O)C(F)=CC(C)=CC(OC)OC
InChIInChI=1S/C11H17FO4/c1-5-16-11(13)9(12)6-8(2)7-10(14-3)15-4/h6-7,10H,5H2,1-4H3
InChIKeyNNEMJNRMMDFFSK-UHFFFAOYSA-N
XLogP1.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 ethyl 2-fluoro-6,6-dimethoxy-4-methylhexa-2,4-dienoate?
The IUPAC name of ethyl 2-fluoro-6,6-dimethoxy-4-methylhexa-2,4-dienoate (CID 54120246) is ethyl 2-fluoro-6,6-dimethoxy-4-methylhexa-2,4-dienoate.
What is the SMILES notation for ethyl 2-fluoro-6,6-dimethoxy-4-methylhexa-2,4-dienoate?
The canonical SMILES for ethyl 2-fluoro-6,6-dimethoxy-4-methylhexa-2,4-dienoate is CCOC(=O)C(F)=CC(C)=CC(OC)OC.
What is the InChIKey of ethyl 2-fluoro-6,6-dimethoxy-4-methylhexa-2,4-dienoate?
The InChIKey is NNEMJNRMMDFFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO4/c1-5-16-11(13)9(12)6-8(2)7-10(14-3)15-4/h6-7,10H,5H2,1-4H3.
What are the key properties of ethyl 2-fluoro-6,6-dimethoxy-4-methylhexa-2,4-dienoate?
ethyl 2-fluoro-6,6-dimethoxy-4-methylhexa-2,4-dienoate has a molecular weight of 232.25 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-6,6-dimethoxy-4-methylhexa-2,4-dienoate is sourced from PubChem (CID 54120246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).