2-(difluoromethyl)-2-methoxycarbonyl-4-methylpent-4-enoic acid

C9H12F2O4 — CID 139821021

IUPAC2-(difluoromethyl)-2-methoxycarbonyl-4-methylpent-4-enoic acid
SMILESC=C(C)CC(C(=O)O)(C(=O)OC)C(F)F
InChIInChI=1S/C9H12F2O4/c1-5(2)4-9(6(10)11,7(12)13)8(14)15-3/h6H,1,4H2,2-3H3,(H,12,13)
InChIKeyOWFNRHSVYKODTO-UHFFFAOYSA-N
MW222.19 g/mol
LogP1.46
Rot. Bonds5

About 2-(difluoromethyl)-2-methoxycarbonyl-4-methylpent-4-enoic acid

2-(difluoromethyl)-2-methoxycarbonyl-4-methylpent-4-enoic acid (PubChem CID 139821021) has the molecular formula C9H12F2O4 and a molecular weight of 222.19 g/mol. Its IUPAC name is 2-(difluoromethyl)-2-methoxycarbonyl-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-2-methoxycarbonyl-4-methylpent-4-enoic acid
PubChem CID139821021
Molecular FormulaC9H12F2O4
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name2-(difluoromethyl)-2-methoxycarbonyl-4-methylpent-4-enoic acid
SMILESC=C(C)CC(C(=O)O)(C(=O)OC)C(F)F
InChIInChI=1S/C9H12F2O4/c1-5(2)4-9(6(10)11,7(12)13)8(14)15-3/h6H,1,4H2,2-3H3,(H,12,13)
InChIKeyOWFNRHSVYKODTO-UHFFFAOYSA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 2-(2-methylprop-2-enyl)-2-(trifluoromethyl)propanedioate
CID 135042474
2-Carboxy 2-difluoromethyl 5-hexenoic acid
CID 13273322
2-(Difluoromethyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 14839134
2-(Difluoromethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 20468460
1-O-(difluoromethyl) 3-O-ethyl 2-(2-methylprop-2-enyl)propanedioate
CID 54537638
2-(Difluoromethyl)-2-(2-methylprop-2-enyl)propanedioic acid
CID 149957922
Diethyl 2-(hydroxymethyl)-2-(2-methylprop-2-enyl)propanedioate
CID 177851393
Diethyl 2-(3,3-difluoro-2-methylprop-2-enyl)-2-methylpropanedioate
CID 11780371
2-Fluoro-2-(2-methylprop-2-en-1-yl)propanedioic acid
CID 122239976
2-(Difluoromethyl)-2-ethoxycarbonyl-4-methylpent-4-enoate
CID 153761811
2-(Difluoromethoxycarbonyl)-4-methylpent-4-enoate
CID 154383514
2-(Difluoromethoxycarbonyl)-4-methylpent-4-enoic acid
CID 154383515

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-2-methoxycarbonyl-4-methylpent-4-enoic acid?
The IUPAC name of 2-(difluoromethyl)-2-methoxycarbonyl-4-methylpent-4-enoic acid (CID 139821021) is 2-(difluoromethyl)-2-methoxycarbonyl-4-methylpent-4-enoic acid.
What is the SMILES notation for 2-(difluoromethyl)-2-methoxycarbonyl-4-methylpent-4-enoic acid?
The canonical SMILES for 2-(difluoromethyl)-2-methoxycarbonyl-4-methylpent-4-enoic acid is C=C(C)CC(C(=O)O)(C(=O)OC)C(F)F.
What is the InChIKey of 2-(difluoromethyl)-2-methoxycarbonyl-4-methylpent-4-enoic acid?
The InChIKey is OWFNRHSVYKODTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O4/c1-5(2)4-9(6(10)11,7(12)13)8(14)15-3/h6H,1,4H2,2-3H3,(H,12,13).
What are the key properties of 2-(difluoromethyl)-2-methoxycarbonyl-4-methylpent-4-enoic acid?
2-(difluoromethyl)-2-methoxycarbonyl-4-methylpent-4-enoic acid has a molecular weight of 222.19 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-2-methoxycarbonyl-4-methylpent-4-enoic acid is sourced from PubChem (CID 139821021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).