butanoic acid;1,4-dioxane

C8H16O4 — CID 68820092

IUPACbutanoic acid;1,4-dioxane
SMILESC1COCCO1.CCCC(=O)O
InChIInChI=1S/2C4H8O2/c1-2-6-4-3-5-1;1-2-3-4(5)6/h1-4H2;2-3H2,1H3,(H,5,6)
InChIKeyLAXKGMYIGXGNRY-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.90
Rot. Bonds2

About butanoic acid;1,4-dioxane

butanoic acid;1,4-dioxane (PubChem CID 68820092) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is butanoic acid;1,4-dioxane.

Molecular Properties

Compound Namebutanoic acid;1,4-dioxane
PubChem CID68820092
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Namebutanoic acid;1,4-dioxane
SMILESC1COCCO1.CCCC(=O)O
InChIInChI=1S/2C4H8O2/c1-2-6-4-3-5-1;1-2-3-4(5)6/h1-4H2;2-3H2,1H3,(H,5,6)
InChIKeyLAXKGMYIGXGNRY-UHFFFAOYSA-N
XLogP0.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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butanoic acid;zirconium
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CID 87408506
CID 87408506
butanoic acid;copper
CID 57425269
butanoic acid;dihydrochloride
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CID 88693438
CID 88693438

Frequently Asked Questions

What is the IUPAC name of butanoic acid;1,4-dioxane?
The IUPAC name of butanoic acid;1,4-dioxane (CID 68820092) is butanoic acid;1,4-dioxane.
What is the SMILES notation for butanoic acid;1,4-dioxane?
The canonical SMILES for butanoic acid;1,4-dioxane is C1COCCO1.CCCC(=O)O.
What is the InChIKey of butanoic acid;1,4-dioxane?
The InChIKey is LAXKGMYIGXGNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H8O2/c1-2-6-4-3-5-1;1-2-3-4(5)6/h1-4H2;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;1,4-dioxane?
butanoic acid;1,4-dioxane has a molecular weight of 176.21 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;1,4-dioxane is sourced from PubChem (CID 68820092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).