3-(oxan-4-yl)propanoic acid

C8H14O3 — CID 18669162

IUPAC3-(oxan-4-yl)propanoic acid
SMILESO=C(O)CCC1CCOCC1
InChIInChI=1S/C8H14O3/c9-8(10)2-1-7-3-5-11-6-4-7/h7H,1-6H2,(H,9,10)
InChIKeyINABGJQICWLYSG-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.28
Rot. Bonds3

About 3-(oxan-4-yl)propanoic acid

3-(oxan-4-yl)propanoic acid (PubChem CID 18669162) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-(oxan-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(oxan-4-yl)propanoic acid
PubChem CID18669162
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3-(oxan-4-yl)propanoic acid
SMILESO=C(O)CCC1CCOCC1
InChIInChI=1S/C8H14O3/c9-8(10)2-1-7-3-5-11-6-4-7/h7H,1-6H2,(H,9,10)
InChIKeyINABGJQICWLYSG-UHFFFAOYSA-N
XLogP1.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)propanoic acid?
The IUPAC name of 3-(oxan-4-yl)propanoic acid (CID 18669162) is 3-(oxan-4-yl)propanoic acid.
What is the SMILES notation for 3-(oxan-4-yl)propanoic acid?
The canonical SMILES for 3-(oxan-4-yl)propanoic acid is O=C(O)CCC1CCOCC1.
What is the InChIKey of 3-(oxan-4-yl)propanoic acid?
The InChIKey is INABGJQICWLYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c9-8(10)2-1-7-3-5-11-6-4-7/h7H,1-6H2,(H,9,10).
What are the key properties of 3-(oxan-4-yl)propanoic acid?
3-(oxan-4-yl)propanoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)propanoic acid is sourced from PubChem (CID 18669162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).