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

C10H14F2O4 — CID 14839134

IUPAC2-(difluoromethyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
SMILESC=C(C)CC(C(=O)O)(C(=O)OCC)C(F)F
InChIInChI=1S/C10H14F2O4/c1-4-16-9(15)10(7(11)12,8(13)14)5-6(2)3/h7H,2,4-5H2,1,3H3,(H,13,14)
InChIKeyKJKCGVLDSLFGIP-UHFFFAOYSA-N
MW236.21 g/mol
LogP1.85
Rot. Bonds6

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

2-(difluoromethyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid (PubChem CID 14839134) has the molecular formula C10H14F2O4 and a molecular weight of 236.21 g/mol. Its IUPAC name is 2-(difluoromethyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
PubChem CID14839134
Molecular FormulaC10H14F2O4
Molecular Weight236.21 g/mol
Exact Mass236.09
IUPAC Name2-(difluoromethyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
SMILESC=C(C)CC(C(=O)O)(C(=O)OCC)C(F)F
InChIInChI=1S/C10H14F2O4/c1-4-16-9(15)10(7(11)12,8(13)14)5-6(2)3/h7H,2,4-5H2,1,3H3,(H,13,14)
InChIKeyKJKCGVLDSLFGIP-UHFFFAOYSA-N
XLogP1.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid?
The IUPAC name of 2-(difluoromethyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid (CID 14839134) is 2-(difluoromethyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid.
What is the SMILES notation for 2-(difluoromethyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid?
The canonical SMILES for 2-(difluoromethyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid is C=C(C)CC(C(=O)O)(C(=O)OCC)C(F)F.
What is the InChIKey of 2-(difluoromethyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid?
The InChIKey is KJKCGVLDSLFGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O4/c1-4-16-9(15)10(7(11)12,8(13)14)5-6(2)3/h7H,2,4-5H2,1,3H3,(H,13,14).
What are the key properties of 2-(difluoromethyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid?
2-(difluoromethyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid has a molecular weight of 236.21 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid is sourced from PubChem (CID 14839134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).