2-methylpropyl 3,3-difluoro-2-methylprop-2-enoate

C8H12F2O2 — CID 175333753

IUPAC2-methylpropyl 3,3-difluoro-2-methylprop-2-enoate
SMILESCC(C(=O)OCC(C)C)=C(F)F
InChIInChI=1S/C8H12F2O2/c1-5(2)4-12-8(11)6(3)7(9)10/h5H,4H2,1-3H3
InChIKeyIMORWQPWXWMKHV-UHFFFAOYSA-N
MW178.18 g/mol
LogP2.36
Rot. Bonds3

About 2-methylpropyl 3,3-difluoro-2-methylprop-2-enoate

2-methylpropyl 3,3-difluoro-2-methylprop-2-enoate (PubChem CID 175333753) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is 2-methylpropyl 3,3-difluoro-2-methylprop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl 3,3-difluoro-2-methylprop-2-enoate
PubChem CID175333753
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name2-methylpropyl 3,3-difluoro-2-methylprop-2-enoate
SMILESCC(C(=O)OCC(C)C)=C(F)F
InChIInChI=1S/C8H12F2O2/c1-5(2)4-12-8(11)6(3)7(9)10/h5H,4H2,1-3H3
InChIKeyIMORWQPWXWMKHV-UHFFFAOYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 52.36
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 2-methylpropyl 3,3-difluoro-2-methylprop-2-enoate?
The IUPAC name of 2-methylpropyl 3,3-difluoro-2-methylprop-2-enoate (CID 175333753) is 2-methylpropyl 3,3-difluoro-2-methylprop-2-enoate.
What is the SMILES notation for 2-methylpropyl 3,3-difluoro-2-methylprop-2-enoate?
The canonical SMILES for 2-methylpropyl 3,3-difluoro-2-methylprop-2-enoate is CC(C(=O)OCC(C)C)=C(F)F.
What is the InChIKey of 2-methylpropyl 3,3-difluoro-2-methylprop-2-enoate?
The InChIKey is IMORWQPWXWMKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-5(2)4-12-8(11)6(3)7(9)10/h5H,4H2,1-3H3.
What are the key properties of 2-methylpropyl 3,3-difluoro-2-methylprop-2-enoate?
2-methylpropyl 3,3-difluoro-2-methylprop-2-enoate has a molecular weight of 178.18 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3,3-difluoro-2-methylprop-2-enoate is sourced from PubChem (CID 175333753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).