(E)-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one

C7H10F2O2 — CID 71501380

IUPAC(E)-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one
SMILESCCO/C=C(\C)C(=O)C(F)F
InChIInChI=1S/C7H10F2O2/c1-3-11-4-5(2)6(10)7(8)9/h4,7H,3H2,1-2H3/b5-4+
InChIKeyPPZYULBBIROIDR-SNAWJCMRSA-N
MW164.15 g/mol
LogP1.76
Rot. Bonds4

About (E)-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one

(E)-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one (PubChem CID 71501380) has the molecular formula C7H10F2O2 and a molecular weight of 164.15 g/mol. Its IUPAC name is (E)-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one
PubChem CID71501380
Molecular FormulaC7H10F2O2
Molecular Weight164.15 g/mol
Exact Mass164.06
IUPAC Name(E)-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one
SMILESCCO/C=C(\C)C(=O)C(F)F
InChIInChI=1S/C7H10F2O2/c1-3-11-4-5(2)6(10)7(8)9/h4,7H,3H2,1-2H3/b5-4+
InChIKeyPPZYULBBIROIDR-SNAWJCMRSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one?
The IUPAC name of (E)-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one (CID 71501380) is (E)-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one.
What is the SMILES notation for (E)-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one?
The canonical SMILES for (E)-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one is CCO/C=C(\C)C(=O)C(F)F.
What is the InChIKey of (E)-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one?
The InChIKey is PPZYULBBIROIDR-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H10F2O2/c1-3-11-4-5(2)6(10)7(8)9/h4,7H,3H2,1-2H3/b5-4+.
What are the key properties of (E)-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one?
(E)-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one has a molecular weight of 164.15 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one is sourced from PubChem (CID 71501380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).