ethyl (E)-2-fluoro-3,5,5-trimethylhex-2-enoate

C11H19FO2 — CID 134964014

IUPACethyl (E)-2-fluoro-3,5,5-trimethylhex-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)CC(C)(C)C
InChIInChI=1S/C11H19FO2/c1-6-14-10(13)9(12)8(2)7-11(3,4)5/h6-7H2,1-5H3/b9-8+
InChIKeyGRIADKCQMKDFPD-CMDGGOBGSA-N
MW202.27 g/mol
LogP3.23
Rot. Bonds3

About ethyl (E)-2-fluoro-3,5,5-trimethylhex-2-enoate

ethyl (E)-2-fluoro-3,5,5-trimethylhex-2-enoate (PubChem CID 134964014) has the molecular formula C11H19FO2 and a molecular weight of 202.27 g/mol. Its IUPAC name is ethyl (E)-2-fluoro-3,5,5-trimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-fluoro-3,5,5-trimethylhex-2-enoate
PubChem CID134964014
Molecular FormulaC11H19FO2
Molecular Weight202.27 g/mol
Exact Mass202.14
IUPAC Nameethyl (E)-2-fluoro-3,5,5-trimethylhex-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)CC(C)(C)C
InChIInChI=1S/C11H19FO2/c1-6-14-10(13)9(12)8(2)7-11(3,4)5/h6-7H2,1-5H3/b9-8+
InChIKeyGRIADKCQMKDFPD-CMDGGOBGSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5,5-Trimethylhex-2-enyl acetate
CID 6365338
Ethyl 3-cyclopropyl-2-fluorobut-2-enoate
CID 125449165
Ethyl (z)-2-fluoro-3,7-dimethylocta-2,6-dienoate
CID 129887580
Ethyl 2-fluoro-3-(methoxymethyl)hex-2-enoate
CID 134854090
ethyl (E)-2-fluoro-3,4,4-trimethylpent-2-enoate
CID 134941971
ethyl (Z)-2-fluoro-5,5-dimethylhex-2-enoate
CID 135060777
diethyl (E)-2-tert-butyl-3-fluorobut-2-enedioate
CID 10105957
Ethyl 2-fluoro-2-(3,3,5,5-tetramethylcyclohexylidene)acetate
CID 15307457
Ethyl cyclopentylidene(fluoro)acetate
CID 71337151
3,5,5-Trimethylhex-2-EN-1-YL acetate
CID 3015313
propyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
CID 23168303
ethyl (Z)-2-fluoro-3-methylhept-2-enoate
CID 58696422

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-fluoro-3,5,5-trimethylhex-2-enoate?
The IUPAC name of ethyl (E)-2-fluoro-3,5,5-trimethylhex-2-enoate (CID 134964014) is ethyl (E)-2-fluoro-3,5,5-trimethylhex-2-enoate.
What is the SMILES notation for ethyl (E)-2-fluoro-3,5,5-trimethylhex-2-enoate?
The canonical SMILES for ethyl (E)-2-fluoro-3,5,5-trimethylhex-2-enoate is CCOC(=O)/C(F)=C(/C)CC(C)(C)C.
What is the InChIKey of ethyl (E)-2-fluoro-3,5,5-trimethylhex-2-enoate?
The InChIKey is GRIADKCQMKDFPD-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H19FO2/c1-6-14-10(13)9(12)8(2)7-11(3,4)5/h6-7H2,1-5H3/b9-8+.
What are the key properties of ethyl (E)-2-fluoro-3,5,5-trimethylhex-2-enoate?
ethyl (E)-2-fluoro-3,5,5-trimethylhex-2-enoate has a molecular weight of 202.27 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-fluoro-3,5,5-trimethylhex-2-enoate is sourced from PubChem (CID 134964014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).