methyl (2Z)-4-fluoro-2-(1-fluoroethenyl)-3-formylpenta-2,4-dienoate

C9H8F2O3 — CID 143201584

IUPACmethyl (2Z)-4-fluoro-2-(1-fluoroethenyl)-3-formylpenta-2,4-dienoate
SMILESC=C(F)/C(C=O)=C(\C(=C)F)C(=O)OC
InChIInChI=1S/C9H8F2O3/c1-5(10)7(4-12)8(6(2)11)9(13)14-3/h4H,1-2H2,3H3/b8-7+
InChIKeyPDDRPYGPGHSMHU-BQYQJAHWSA-N
MW202.16 g/mol
LogP1.62
Rot. Bonds4

About methyl (2Z)-4-fluoro-2-(1-fluoroethenyl)-3-formylpenta-2,4-dienoate

methyl (2Z)-4-fluoro-2-(1-fluoroethenyl)-3-formylpenta-2,4-dienoate (PubChem CID 143201584) has the molecular formula C9H8F2O3 and a molecular weight of 202.16 g/mol. Its IUPAC name is methyl (2Z)-4-fluoro-2-(1-fluoroethenyl)-3-formylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z)-4-fluoro-2-(1-fluoroethenyl)-3-formylpenta-2,4-dienoate
PubChem CID143201584
Molecular FormulaC9H8F2O3
Molecular Weight202.16 g/mol
Exact Mass202.04
IUPAC Namemethyl (2Z)-4-fluoro-2-(1-fluoroethenyl)-3-formylpenta-2,4-dienoate
SMILESC=C(F)/C(C=O)=C(\C(=C)F)C(=O)OC
InChIInChI=1S/C9H8F2O3/c1-5(10)7(4-12)8(6(2)11)9(13)14-3/h4H,1-2H2,3H3/b8-7+
InChIKeyPDDRPYGPGHSMHU-BQYQJAHWSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(difluoromethylidene)propanedioate
CID 23264341
methyl 4-formyl-2-methylpenta-2,4-dienoate
CID 123410073
methyl (2Z,4Z)-3-fluoro-2-prop-1-en-2-ylhexa-2,4-dienoate
CID 145277565
methyl (E)-3-bromo-2-[(E)-1-fluoroprop-1-enyl]pent-2-enoate
CID 166689039
dimethyl oxalate
CID 11120
methyl 2-hydroxy(113C)prop-2-enoate
CID 102061345
methyl (E)-2-formylbut-2-enoate
CID 13359377
methyl (Z)-3-fluoro-2-methylprop-2-enoate
CID 12587009
methanol;methyl 2-methylprop-2-enoate;2-methylprop-2-enal;2-methylprop-1-ene;bis(2-methylprop-2-enoic acid);molecular oxygen
CID 160751832
acetaldehyde;methyl acetate;2-methylprop-2-enal
CID 174926780
methyl 3-chloro-2-fluoroprop-2-enoate
CID 71377528
methyl 2-methylprop-2-enoate;tribromobismuthane
CID 88520030

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-4-fluoro-2-(1-fluoroethenyl)-3-formylpenta-2,4-dienoate?
The IUPAC name of methyl (2Z)-4-fluoro-2-(1-fluoroethenyl)-3-formylpenta-2,4-dienoate (CID 143201584) is methyl (2Z)-4-fluoro-2-(1-fluoroethenyl)-3-formylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z)-4-fluoro-2-(1-fluoroethenyl)-3-formylpenta-2,4-dienoate?
The canonical SMILES for methyl (2Z)-4-fluoro-2-(1-fluoroethenyl)-3-formylpenta-2,4-dienoate is C=C(F)/C(C=O)=C(\C(=C)F)C(=O)OC.
What is the InChIKey of methyl (2Z)-4-fluoro-2-(1-fluoroethenyl)-3-formylpenta-2,4-dienoate?
The InChIKey is PDDRPYGPGHSMHU-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H8F2O3/c1-5(10)7(4-12)8(6(2)11)9(13)14-3/h4H,1-2H2,3H3/b8-7+.
What are the key properties of methyl (2Z)-4-fluoro-2-(1-fluoroethenyl)-3-formylpenta-2,4-dienoate?
methyl (2Z)-4-fluoro-2-(1-fluoroethenyl)-3-formylpenta-2,4-dienoate has a molecular weight of 202.16 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-4-fluoro-2-(1-fluoroethenyl)-3-formylpenta-2,4-dienoate is sourced from PubChem (CID 143201584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).