2-[3-(oxan-4-yl)oxetan-3-yl]butanoic acid

C12H20O4 — CID 116875224

IUPAC2-[3-(oxan-4-yl)oxetan-3-yl]butanoic acid
SMILESCCC(C(=O)O)C1(C2CCOCC2)COC1
InChIInChI=1S/C12H20O4/c1-2-10(11(13)14)12(7-16-8-12)9-3-5-15-6-4-9/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyWWGGTYNSBVREQR-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.54
Rot. Bonds4

About 2-[3-(oxan-4-yl)oxetan-3-yl]butanoic acid

2-[3-(oxan-4-yl)oxetan-3-yl]butanoic acid (PubChem CID 116875224) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[3-(oxan-4-yl)oxetan-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[3-(oxan-4-yl)oxetan-3-yl]butanoic acid
PubChem CID116875224
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-[3-(oxan-4-yl)oxetan-3-yl]butanoic acid
SMILESCCC(C(=O)O)C1(C2CCOCC2)COC1
InChIInChI=1S/C12H20O4/c1-2-10(11(13)14)12(7-16-8-12)9-3-5-15-6-4-9/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyWWGGTYNSBVREQR-UHFFFAOYSA-N
XLogP1.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methylamino)-2-[3-(oxan-4-yl)oxetan-3-yl]acetic acid
CID 116875690
2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid
CID 116987055
N-[(3S)-hexan-3-yl]oxane-4-carboxamide
CID 170970278
2-(oxan-4-ylmethoxy)propanoic acid
CID 62384175
3-(oxan-4-yl)oxetane-3-thiol
CID 116872935
2-[3-(1H-pyrrol-2-yl)oxetan-3-yl]butanoic acid
CID 116875211
2-[3-(1-methylpiperidin-4-yl)oxetan-3-yl]butan-1-ol
CID 116875303
2-[3-(oxan-4-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid
CID 116872221
2-(1-hydroxy-3-methylcyclopentyl)butanoic acid
CID 64515511
3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid
CID 103973485
3-ethyl-1-(oxan-4-yl)pentan-1-one
CID 82919619
2-[methyl(oxepan-4-yl)amino]butanoic acid
CID 65080725

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxan-4-yl)oxetan-3-yl]butanoic acid?
The IUPAC name of 2-[3-(oxan-4-yl)oxetan-3-yl]butanoic acid (CID 116875224) is 2-[3-(oxan-4-yl)oxetan-3-yl]butanoic acid.
What is the SMILES notation for 2-[3-(oxan-4-yl)oxetan-3-yl]butanoic acid?
The canonical SMILES for 2-[3-(oxan-4-yl)oxetan-3-yl]butanoic acid is CCC(C(=O)O)C1(C2CCOCC2)COC1.
What is the InChIKey of 2-[3-(oxan-4-yl)oxetan-3-yl]butanoic acid?
The InChIKey is WWGGTYNSBVREQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-10(11(13)14)12(7-16-8-12)9-3-5-15-6-4-9/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 2-[3-(oxan-4-yl)oxetan-3-yl]butanoic acid?
2-[3-(oxan-4-yl)oxetan-3-yl]butanoic acid has a molecular weight of 228.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxan-4-yl)oxetan-3-yl]butanoic acid is sourced from PubChem (CID 116875224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).