ethyl (E)-4,4-difluoro-3-methylbut-2-enoate

C7H10F2O2 — CID 15930160

IUPACethyl (E)-4,4-difluoro-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)C(F)F
InChIInChI=1S/C7H10F2O2/c1-3-11-6(10)4-5(2)7(8)9/h4,7H,3H2,1-2H3/b5-4+
InChIKeySEXJBDFDPSUHHP-SNAWJCMRSA-N
MW164.15 g/mol
LogP1.76
Rot. Bonds3

About ethyl (E)-4,4-difluoro-3-methylbut-2-enoate

ethyl (E)-4,4-difluoro-3-methylbut-2-enoate (PubChem CID 15930160) has the molecular formula C7H10F2O2 and a molecular weight of 164.15 g/mol. Its IUPAC name is ethyl (E)-4,4-difluoro-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4-difluoro-3-methylbut-2-enoate
PubChem CID15930160
Molecular FormulaC7H10F2O2
Molecular Weight164.15 g/mol
Exact Mass164.06
IUPAC Nameethyl (E)-4,4-difluoro-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)C(F)F
InChIInChI=1S/C7H10F2O2/c1-3-11-6(10)4-5(2)7(8)9/h4,7H,3H2,1-2H3/b5-4+
InChIKeySEXJBDFDPSUHHP-SNAWJCMRSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.15
LogP ≤ 51.76
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4-difluoro-3-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4,4-difluoro-3-methylbut-2-enoate (CID 15930160) is ethyl (E)-4,4-difluoro-3-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4,4-difluoro-3-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4,4-difluoro-3-methylbut-2-enoate is CCOC(=O)/C=C(\C)C(F)F.
What is the InChIKey of ethyl (E)-4,4-difluoro-3-methylbut-2-enoate?
The InChIKey is SEXJBDFDPSUHHP-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H10F2O2/c1-3-11-6(10)4-5(2)7(8)9/h4,7H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4,4-difluoro-3-methylbut-2-enoate?
ethyl (E)-4,4-difluoro-3-methylbut-2-enoate has a molecular weight of 164.15 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4-difluoro-3-methylbut-2-enoate is sourced from PubChem (CID 15930160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).