2-(difluoromethoxycarbonyl)-4-methylpent-4-enoate

C8H9F2O4- — CID 154383514

IUPAC2-(difluoromethoxycarbonyl)-4-methylpent-4-enoate
SMILESC=C(C)CC(C(=O)[O-])C(=O)OC(F)F
InChIInChI=1S/C8H10F2O4/c1-4(2)3-5(6(11)12)7(13)14-8(9)10/h5,8H,1,3H2,2H3,(H,11,12)/p-1
InChIKeyJYWPZSFBCLVZLA-UHFFFAOYSA-M
MW207.15 g/mol
LogP0.08
Rot. Bonds5

About 2-(difluoromethoxycarbonyl)-4-methylpent-4-enoate

2-(difluoromethoxycarbonyl)-4-methylpent-4-enoate (PubChem CID 154383514) has the molecular formula C8H9F2O4- and a molecular weight of 207.15 g/mol. Its IUPAC name is 2-(difluoromethoxycarbonyl)-4-methylpent-4-enoate.

Molecular Properties

Compound Name2-(difluoromethoxycarbonyl)-4-methylpent-4-enoate
PubChem CID154383514
Molecular FormulaC8H9F2O4-
Molecular Weight207.15 g/mol
Exact Mass207.05
IUPAC Name2-(difluoromethoxycarbonyl)-4-methylpent-4-enoate
SMILESC=C(C)CC(C(=O)[O-])C(=O)OC(F)F
InChIInChI=1S/C8H10F2O4/c1-4(2)3-5(6(11)12)7(13)14-8(9)10/h5,8H,1,3H2,2H3,(H,11,12)/p-1
InChIKeyJYWPZSFBCLVZLA-UHFFFAOYSA-M
XLogP0.08
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxycarbonyl)-4-methylpent-4-enoate?
The IUPAC name of 2-(difluoromethoxycarbonyl)-4-methylpent-4-enoate (CID 154383514) is 2-(difluoromethoxycarbonyl)-4-methylpent-4-enoate.
What is the SMILES notation for 2-(difluoromethoxycarbonyl)-4-methylpent-4-enoate?
The canonical SMILES for 2-(difluoromethoxycarbonyl)-4-methylpent-4-enoate is C=C(C)CC(C(=O)[O-])C(=O)OC(F)F.
What is the InChIKey of 2-(difluoromethoxycarbonyl)-4-methylpent-4-enoate?
The InChIKey is JYWPZSFBCLVZLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10F2O4/c1-4(2)3-5(6(11)12)7(13)14-8(9)10/h5,8H,1,3H2,2H3,(H,11,12)/p-1.
What are the key properties of 2-(difluoromethoxycarbonyl)-4-methylpent-4-enoate?
2-(difluoromethoxycarbonyl)-4-methylpent-4-enoate has a molecular weight of 207.15 g/mol, XLogP of 0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxycarbonyl)-4-methylpent-4-enoate is sourced from PubChem (CID 154383514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).