methyl (E,2E)-5-(difluoromethoxy)-2-ethylidene-4-hydroxypent-3-enoate

C9H12F2O4 — CID 129074012

IUPACmethyl (E,2E)-5-(difluoromethoxy)-2-ethylidene-4-hydroxypent-3-enoate
SMILESC/C=C(\C=C(\O)COC(F)F)C(=O)OC
InChIInChI=1S/C9H12F2O4/c1-3-6(8(13)14-2)4-7(12)5-15-9(10)11/h3-4,9,12H,5H2,1-2H3/b6-3+,7-4+
InChIKeyWDCMRLJDDOWJRW-XOKGJFMYSA-N
MW222.19 g/mol
LogP1.79
Rot. Bonds5

About methyl (E,2E)-5-(difluoromethoxy)-2-ethylidene-4-hydroxypent-3-enoate

methyl (E,2E)-5-(difluoromethoxy)-2-ethylidene-4-hydroxypent-3-enoate (PubChem CID 129074012) has the molecular formula C9H12F2O4 and a molecular weight of 222.19 g/mol. Its IUPAC name is methyl (E,2E)-5-(difluoromethoxy)-2-ethylidene-4-hydroxypent-3-enoate.

Molecular Properties

Compound Namemethyl (E,2E)-5-(difluoromethoxy)-2-ethylidene-4-hydroxypent-3-enoate
PubChem CID129074012
Molecular FormulaC9H12F2O4
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Namemethyl (E,2E)-5-(difluoromethoxy)-2-ethylidene-4-hydroxypent-3-enoate
SMILESC/C=C(\C=C(\O)COC(F)F)C(=O)OC
InChIInChI=1S/C9H12F2O4/c1-3-6(8(13)14-2)4-7(12)5-15-9(10)11/h3-4,9,12H,5H2,1-2H3/b6-3+,7-4+
InChIKeyWDCMRLJDDOWJRW-XOKGJFMYSA-N
XLogP1.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-formylbut-2-enoate
CID 13359377
dimethyl oxalate;hydrochloride
CID 172754902
ethyl 2-ethylidene-4-methoxypent-3-enoate
CID 123724033
methyl (E)-2-aminobut-2-enoate
CID 19894054
dimethyl (2E,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate
CID 135008119
dimethyl oxalate
CID 11120
copper;bis((3-hydroxy-4-methoxy-4-oxobut-2-enoyl)azanium)
CID 135964358
1-O-methyl 2-O-[(Z)-2,5,5,5-tetrafluoropent-2-enyl] oxalate
CID 155053272
methyl (2E)-4,4-difluoro-2-(methoxymethylidene)butanoate
CID 158359703
methyl 3-amino-2-ethylidenehexanoate
CID 173027771
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656

Frequently Asked Questions

What is the IUPAC name of methyl (E,2E)-5-(difluoromethoxy)-2-ethylidene-4-hydroxypent-3-enoate?
The IUPAC name of methyl (E,2E)-5-(difluoromethoxy)-2-ethylidene-4-hydroxypent-3-enoate (CID 129074012) is methyl (E,2E)-5-(difluoromethoxy)-2-ethylidene-4-hydroxypent-3-enoate.
What is the SMILES notation for methyl (E,2E)-5-(difluoromethoxy)-2-ethylidene-4-hydroxypent-3-enoate?
The canonical SMILES for methyl (E,2E)-5-(difluoromethoxy)-2-ethylidene-4-hydroxypent-3-enoate is C/C=C(\C=C(\O)COC(F)F)C(=O)OC.
What is the InChIKey of methyl (E,2E)-5-(difluoromethoxy)-2-ethylidene-4-hydroxypent-3-enoate?
The InChIKey is WDCMRLJDDOWJRW-XOKGJFMYSA-N. The full InChI is InChI=1S/C9H12F2O4/c1-3-6(8(13)14-2)4-7(12)5-15-9(10)11/h3-4,9,12H,5H2,1-2H3/b6-3+,7-4+.
What are the key properties of methyl (E,2E)-5-(difluoromethoxy)-2-ethylidene-4-hydroxypent-3-enoate?
methyl (E,2E)-5-(difluoromethoxy)-2-ethylidene-4-hydroxypent-3-enoate has a molecular weight of 222.19 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2E)-5-(difluoromethoxy)-2-ethylidene-4-hydroxypent-3-enoate is sourced from PubChem (CID 129074012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).