2-(difluoromethoxycarbonyl)-4-methylpent-4-enoic acid

C8H10F2O4 — CID 154383515

IUPAC2-(difluoromethoxycarbonyl)-4-methylpent-4-enoic acid
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)
InChIKeyJYWPZSFBCLVZLA-UHFFFAOYSA-N
MW208.16 g/mol
LogP1.42
Rot. Bonds5

About 2-(difluoromethoxycarbonyl)-4-methylpent-4-enoic acid

2-(difluoromethoxycarbonyl)-4-methylpent-4-enoic acid (PubChem CID 154383515) has the molecular formula C8H10F2O4 and a molecular weight of 208.16 g/mol. Its IUPAC name is 2-(difluoromethoxycarbonyl)-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name2-(difluoromethoxycarbonyl)-4-methylpent-4-enoic acid
PubChem CID154383515
Molecular FormulaC8H10F2O4
Molecular Weight208.16 g/mol
Exact Mass208.05
IUPAC Name2-(difluoromethoxycarbonyl)-4-methylpent-4-enoic acid
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)
InChIKeyJYWPZSFBCLVZLA-UHFFFAOYSA-N
XLogP1.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.16
LogP ≤ 51.42
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

Propanedioic acid, (2-methyl-2-propenyl)-, dimethyl ester
CID 565665
Dimethyl 2-(2-methylprop-2-enyl)-2-(trifluoromethyl)propanedioate
CID 135042474
2-(Difluoromethyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 14839134
2-(4,4-Difluorobut-3-en-1-yl)malonic acid
CID 19082451
1-O-(difluoromethyl) 3-O-ethyl 2-(2-methylprop-2-enyl)propanedioate
CID 54537638
2-Butan-2-yloxycarbonyl-6,6-difluorohex-5-enoic acid
CID 88051154
2-(Difluoromethyl)-2-methoxycarbonyl-4-methylpent-4-enoic acid
CID 139821021
2-(Difluoromethyl)-2-(2-methylprop-2-enyl)propanedioic acid
CID 149957922
Dimethyl 2-(4,4-difluorobut-3-enyl)propanedioate
CID 12079022
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

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxycarbonyl)-4-methylpent-4-enoic acid?
The IUPAC name of 2-(difluoromethoxycarbonyl)-4-methylpent-4-enoic acid (CID 154383515) is 2-(difluoromethoxycarbonyl)-4-methylpent-4-enoic acid.
What is the SMILES notation for 2-(difluoromethoxycarbonyl)-4-methylpent-4-enoic acid?
The canonical SMILES for 2-(difluoromethoxycarbonyl)-4-methylpent-4-enoic acid is C=C(C)CC(C(=O)O)C(=O)OC(F)F.
What is the InChIKey of 2-(difluoromethoxycarbonyl)-4-methylpent-4-enoic acid?
The InChIKey is JYWPZSFBCLVZLA-UHFFFAOYSA-N. 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).
What are the key properties of 2-(difluoromethoxycarbonyl)-4-methylpent-4-enoic acid?
2-(difluoromethoxycarbonyl)-4-methylpent-4-enoic acid has a molecular weight of 208.16 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxycarbonyl)-4-methylpent-4-enoic acid is sourced from PubChem (CID 154383515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).