2-ethoxycarbonyl-4,4-difluoro-2-propan-2-ylbutanoic acid

C10H16F2O4 — CID 103974234

IUPAC2-ethoxycarbonyl-4,4-difluoro-2-propan-2-ylbutanoic acid
SMILESCCOC(=O)C(CC(F)F)(C(=O)O)C(C)C
InChIInChI=1S/C10H16F2O4/c1-4-16-9(15)10(6(2)3,8(13)14)5-7(11)12/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyRFCKPFVDRKYFHY-UHFFFAOYSA-N
MW238.23 g/mol
LogP1.93
Rot. Bonds6

About 2-ethoxycarbonyl-4,4-difluoro-2-propan-2-ylbutanoic acid

2-ethoxycarbonyl-4,4-difluoro-2-propan-2-ylbutanoic acid (PubChem CID 103974234) has the molecular formula C10H16F2O4 and a molecular weight of 238.23 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4,4-difluoro-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4,4-difluoro-2-propan-2-ylbutanoic acid
PubChem CID103974234
Molecular FormulaC10H16F2O4
Molecular Weight238.23 g/mol
Exact Mass238.10
IUPAC Name2-ethoxycarbonyl-4,4-difluoro-2-propan-2-ylbutanoic acid
SMILESCCOC(=O)C(CC(F)F)(C(=O)O)C(C)C
InChIInChI=1S/C10H16F2O4/c1-4-16-9(15)10(6(2)3,8(13)14)5-7(11)12/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyRFCKPFVDRKYFHY-UHFFFAOYSA-N
XLogP1.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4,4-difluoro-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-ethoxycarbonyl-4,4-difluoro-2-propan-2-ylbutanoic acid (CID 103974234) is 2-ethoxycarbonyl-4,4-difluoro-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4,4-difluoro-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4,4-difluoro-2-propan-2-ylbutanoic acid is CCOC(=O)C(CC(F)F)(C(=O)O)C(C)C.
What is the InChIKey of 2-ethoxycarbonyl-4,4-difluoro-2-propan-2-ylbutanoic acid?
The InChIKey is RFCKPFVDRKYFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O4/c1-4-16-9(15)10(6(2)3,8(13)14)5-7(11)12/h6-7H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 2-ethoxycarbonyl-4,4-difluoro-2-propan-2-ylbutanoic acid?
2-ethoxycarbonyl-4,4-difluoro-2-propan-2-ylbutanoic acid has a molecular weight of 238.23 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4,4-difluoro-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 103974234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).