2-ethyl-2-(1-fluoropropoxy)propanedioic acid

C8H13FO5 — CID 88920200

IUPAC2-ethyl-2-(1-fluoropropoxy)propanedioic acid
SMILESCCC(F)OC(CC)(C(=O)O)C(=O)O
InChIInChI=1S/C8H13FO5/c1-3-5(9)14-8(4-2,6(10)11)7(12)13/h5H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyAOVLZJDUIRWOCH-UHFFFAOYSA-N
MW208.18 g/mol
LogP1.03
Rot. Bonds6

About 2-ethyl-2-(1-fluoropropoxy)propanedioic acid

2-ethyl-2-(1-fluoropropoxy)propanedioic acid (PubChem CID 88920200) has the molecular formula C8H13FO5 and a molecular weight of 208.18 g/mol. Its IUPAC name is 2-ethyl-2-(1-fluoropropoxy)propanedioic acid.

Molecular Properties

Compound Name2-ethyl-2-(1-fluoropropoxy)propanedioic acid
PubChem CID88920200
Molecular FormulaC8H13FO5
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Name2-ethyl-2-(1-fluoropropoxy)propanedioic acid
SMILESCCC(F)OC(CC)(C(=O)O)C(=O)O
InChIInChI=1S/C8H13FO5/c1-3-5(9)14-8(4-2,6(10)11)7(12)13/h5H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyAOVLZJDUIRWOCH-UHFFFAOYSA-N
XLogP1.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 51.03
H-Bond Donors ≤ 52
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-ethyl-2-(1-fluoropropoxy)propanedioic acid?
The IUPAC name of 2-ethyl-2-(1-fluoropropoxy)propanedioic acid (CID 88920200) is 2-ethyl-2-(1-fluoropropoxy)propanedioic acid.
What is the SMILES notation for 2-ethyl-2-(1-fluoropropoxy)propanedioic acid?
The canonical SMILES for 2-ethyl-2-(1-fluoropropoxy)propanedioic acid is CCC(F)OC(CC)(C(=O)O)C(=O)O.
What is the InChIKey of 2-ethyl-2-(1-fluoropropoxy)propanedioic acid?
The InChIKey is AOVLZJDUIRWOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO5/c1-3-5(9)14-8(4-2,6(10)11)7(12)13/h5H,3-4H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-ethyl-2-(1-fluoropropoxy)propanedioic acid?
2-ethyl-2-(1-fluoropropoxy)propanedioic acid has a molecular weight of 208.18 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(1-fluoropropoxy)propanedioic acid is sourced from PubChem (CID 88920200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).