2-(oxan-2-yl)propanoic acid

C8H14O3 — CID 13432019

IUPAC2-(oxan-2-yl)propanoic acid
SMILESCC(C(=O)O)C1CCCCO1
InChIInChI=1S/C8H14O3/c1-6(8(9)10)7-4-2-3-5-11-7/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyQCZSYKGRBYJOPZ-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.28
Rot. Bonds2

About 2-(oxan-2-yl)propanoic acid

2-(oxan-2-yl)propanoic acid (PubChem CID 13432019) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-(oxan-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(oxan-2-yl)propanoic acid
PubChem CID13432019
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-(oxan-2-yl)propanoic acid
SMILESCC(C(=O)O)C1CCCCO1
InChIInChI=1S/C8H14O3/c1-6(8(9)10)7-4-2-3-5-11-7/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyQCZSYKGRBYJOPZ-UHFFFAOYSA-N
XLogP1.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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 2-(oxan-2-yl)propanoic acid?
The IUPAC name of 2-(oxan-2-yl)propanoic acid (CID 13432019) is 2-(oxan-2-yl)propanoic acid.
What is the SMILES notation for 2-(oxan-2-yl)propanoic acid?
The canonical SMILES for 2-(oxan-2-yl)propanoic acid is CC(C(=O)O)C1CCCCO1.
What is the InChIKey of 2-(oxan-2-yl)propanoic acid?
The InChIKey is QCZSYKGRBYJOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(8(9)10)7-4-2-3-5-11-7/h6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-(oxan-2-yl)propanoic acid?
2-(oxan-2-yl)propanoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yl)propanoic acid is sourced from PubChem (CID 13432019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).