methyl (2E)-4,4-difluoro-2-(methoxymethylidene)butanoate

C7H10F2O3 — CID 158359703

IUPACmethyl (2E)-4,4-difluoro-2-(methoxymethylidene)butanoate
SMILESCO/C=C(\CC(F)F)C(=O)OC
InChIInChI=1S/C7H10F2O3/c1-11-4-5(3-6(8)9)7(10)12-2/h4,6H,3H2,1-2H3/b5-4+
InChIKeyVYSCRHFNUKZMQQ-SNAWJCMRSA-N
MW180.15 g/mol
LogP1.34
Rot. Bonds4

About methyl (2E)-4,4-difluoro-2-(methoxymethylidene)butanoate

methyl (2E)-4,4-difluoro-2-(methoxymethylidene)butanoate (PubChem CID 158359703) has the molecular formula C7H10F2O3 and a molecular weight of 180.15 g/mol. Its IUPAC name is methyl (2E)-4,4-difluoro-2-(methoxymethylidene)butanoate.

Molecular Properties

Compound Namemethyl (2E)-4,4-difluoro-2-(methoxymethylidene)butanoate
PubChem CID158359703
Molecular FormulaC7H10F2O3
Molecular Weight180.15 g/mol
Exact Mass180.06
IUPAC Namemethyl (2E)-4,4-difluoro-2-(methoxymethylidene)butanoate
SMILESCO/C=C(\CC(F)F)C(=O)OC
InChIInChI=1S/C7H10F2O3/c1-11-4-5(3-6(8)9)7(10)12-2/h4,6H,3H2,1-2H3/b5-4+
InChIKeyVYSCRHFNUKZMQQ-SNAWJCMRSA-N
XLogP1.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.15
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (2E)-4,4-difluoro-2-(methoxymethylidene)butanoate?
The IUPAC name of methyl (2E)-4,4-difluoro-2-(methoxymethylidene)butanoate (CID 158359703) is methyl (2E)-4,4-difluoro-2-(methoxymethylidene)butanoate.
What is the SMILES notation for methyl (2E)-4,4-difluoro-2-(methoxymethylidene)butanoate?
The canonical SMILES for methyl (2E)-4,4-difluoro-2-(methoxymethylidene)butanoate is CO/C=C(\CC(F)F)C(=O)OC.
What is the InChIKey of methyl (2E)-4,4-difluoro-2-(methoxymethylidene)butanoate?
The InChIKey is VYSCRHFNUKZMQQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H10F2O3/c1-11-4-5(3-6(8)9)7(10)12-2/h4,6H,3H2,1-2H3/b5-4+.
What are the key properties of methyl (2E)-4,4-difluoro-2-(methoxymethylidene)butanoate?
methyl (2E)-4,4-difluoro-2-(methoxymethylidene)butanoate has a molecular weight of 180.15 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-4,4-difluoro-2-(methoxymethylidene)butanoate is sourced from PubChem (CID 158359703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).