ethyl 2-fluoro-6,6-dimethoxy-5-methylhexa-2,4-dienoate

C11H17FO4 — CID 56974212

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

About ethyl 2-fluoro-6,6-dimethoxy-5-methylhexa-2,4-dienoate

ethyl 2-fluoro-6,6-dimethoxy-5-methylhexa-2,4-dienoate (PubChem CID 56974212) has the molecular formula C11H17FO4 and a molecular weight of 232.25 g/mol. Its IUPAC name is ethyl 2-fluoro-6,6-dimethoxy-5-methylhexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl 2-fluoro-6,6-dimethoxy-5-methylhexa-2,4-dienoate
PubChem CID56974212
Molecular FormulaC11H17FO4
Molecular Weight232.25 g/mol
Exact Mass232.11
IUPAC Nameethyl 2-fluoro-6,6-dimethoxy-5-methylhexa-2,4-dienoate
SMILESCCOC(=O)C(F)=CC=C(C)C(OC)OC
InChIInChI=1S/C11H17FO4/c1-5-16-10(13)9(12)7-6-8(2)11(14-3)15-4/h6-7,11H,5H2,1-4H3
InChIKeySOCJMIJLENDCGX-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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Related Compounds

ethyl (E)-2-fluorobut-2-enoate
CID 15594785
ethyl 4,4-dimethoxy-2,3-dimethylbut-2-enoate
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ethyl (Z)-2-fluoropent-2-enoate
CID 14691806
sodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride
CID 173046033
ethyl (Z)-2-fluoro-4-methylhex-2-enoate
CID 24806138
diethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 10987948
ethyl (Z,4R)-2-fluoro-5-hydroxy-4-methylpent-2-enoate
CID 15709367
(E)-4,4-dimethoxy-3-methylbut-2-enal
CID 11829567
ethyl 2,3-difluorobut-2-enoate
CID 73190120
diethyl (Z)-2-fluoropent-2-enedioate
CID 15698213
diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
CID 11096459
ethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate
CID 71480714

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-6,6-dimethoxy-5-methylhexa-2,4-dienoate?
The IUPAC name of ethyl 2-fluoro-6,6-dimethoxy-5-methylhexa-2,4-dienoate (CID 56974212) is ethyl 2-fluoro-6,6-dimethoxy-5-methylhexa-2,4-dienoate.
What is the SMILES notation for ethyl 2-fluoro-6,6-dimethoxy-5-methylhexa-2,4-dienoate?
The canonical SMILES for ethyl 2-fluoro-6,6-dimethoxy-5-methylhexa-2,4-dienoate is CCOC(=O)C(F)=CC=C(C)C(OC)OC.
What is the InChIKey of ethyl 2-fluoro-6,6-dimethoxy-5-methylhexa-2,4-dienoate?
The InChIKey is SOCJMIJLENDCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO4/c1-5-16-10(13)9(12)7-6-8(2)11(14-3)15-4/h6-7,11H,5H2,1-4H3.
What are the key properties of ethyl 2-fluoro-6,6-dimethoxy-5-methylhexa-2,4-dienoate?
ethyl 2-fluoro-6,6-dimethoxy-5-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-5-methylhexa-2,4-dienoate is sourced from PubChem (CID 56974212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).