(2,2-difluorooxy-3-methylbutyl) prop-2-enoate

C8H12F2O4 — CID 175351965

IUPAC(2,2-difluorooxy-3-methylbutyl) prop-2-enoate
SMILESC=CC(=O)OCC(OF)(OF)C(C)C
InChIInChI=1S/C8H12F2O4/c1-4-7(11)12-5-8(13-9,14-10)6(2)3/h4,6H,1,5H2,2-3H3
InChIKeyXKEULCHYRBXVGC-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.87
Rot. Bonds6

About (2,2-difluorooxy-3-methylbutyl) prop-2-enoate

(2,2-difluorooxy-3-methylbutyl) prop-2-enoate (PubChem CID 175351965) has the molecular formula C8H12F2O4 and a molecular weight of 210.18 g/mol. Its IUPAC name is (2,2-difluorooxy-3-methylbutyl) prop-2-enoate.

Molecular Properties

Compound Name(2,2-difluorooxy-3-methylbutyl) prop-2-enoate
PubChem CID175351965
Molecular FormulaC8H12F2O4
Molecular Weight210.18 g/mol
Exact Mass210.07
IUPAC Name(2,2-difluorooxy-3-methylbutyl) prop-2-enoate
SMILESC=CC(=O)OCC(OF)(OF)C(C)C
InChIInChI=1S/C8H12F2O4/c1-4-7(11)12-5-8(13-9,14-10)6(2)3/h4,6H,1,5H2,2-3H3
InChIKeyXKEULCHYRBXVGC-UHFFFAOYSA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluorooxy-3-methylbutyl) prop-2-enoate?
The IUPAC name of (2,2-difluorooxy-3-methylbutyl) prop-2-enoate (CID 175351965) is (2,2-difluorooxy-3-methylbutyl) prop-2-enoate.
What is the SMILES notation for (2,2-difluorooxy-3-methylbutyl) prop-2-enoate?
The canonical SMILES for (2,2-difluorooxy-3-methylbutyl) prop-2-enoate is C=CC(=O)OCC(OF)(OF)C(C)C.
What is the InChIKey of (2,2-difluorooxy-3-methylbutyl) prop-2-enoate?
The InChIKey is XKEULCHYRBXVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O4/c1-4-7(11)12-5-8(13-9,14-10)6(2)3/h4,6H,1,5H2,2-3H3.
What are the key properties of (2,2-difluorooxy-3-methylbutyl) prop-2-enoate?
(2,2-difluorooxy-3-methylbutyl) prop-2-enoate has a molecular weight of 210.18 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluorooxy-3-methylbutyl) prop-2-enoate is sourced from PubChem (CID 175351965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).