2-(1,4-dioxan-2-yl)butanoic acid

C8H14O4 — CID 57136858

IUPAC2-(1,4-dioxan-2-yl)butanoic acid
SMILESCCC(C(=O)O)C1COCCO1
InChIInChI=1S/C8H14O4/c1-2-6(8(9)10)7-5-11-3-4-12-7/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyFEFJDPWOFVTTPX-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.51
Rot. Bonds3

About 2-(1,4-dioxan-2-yl)butanoic acid

2-(1,4-dioxan-2-yl)butanoic acid (PubChem CID 57136858) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(1,4-dioxan-2-yl)butanoic acid
PubChem CID57136858
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name2-(1,4-dioxan-2-yl)butanoic acid
SMILESCCC(C(=O)O)C1COCCO1
InChIInChI=1S/C8H14O4/c1-2-6(8(9)10)7-5-11-3-4-12-7/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyFEFJDPWOFVTTPX-UHFFFAOYSA-N
XLogP0.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-yl)butanoic acid?
The IUPAC name of 2-(1,4-dioxan-2-yl)butanoic acid (CID 57136858) is 2-(1,4-dioxan-2-yl)butanoic acid.
What is the SMILES notation for 2-(1,4-dioxan-2-yl)butanoic acid?
The canonical SMILES for 2-(1,4-dioxan-2-yl)butanoic acid is CCC(C(=O)O)C1COCCO1.
What is the InChIKey of 2-(1,4-dioxan-2-yl)butanoic acid?
The InChIKey is FEFJDPWOFVTTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-2-6(8(9)10)7-5-11-3-4-12-7/h6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-(1,4-dioxan-2-yl)butanoic acid?
2-(1,4-dioxan-2-yl)butanoic acid has a molecular weight of 174.20 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-yl)butanoic acid is sourced from PubChem (CID 57136858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).