2-(oxan-4-yl)butanoic acid

C9H16O3 — CID 22634047

IUPAC2-(oxan-4-yl)butanoic acid
SMILESCCC(C(=O)O)C1CCOCC1
InChIInChI=1S/C9H16O3/c1-2-8(9(10)11)7-3-5-12-6-4-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyKMHHJXMKVVRSHP-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.52
Rot. Bonds3

About 2-(oxan-4-yl)butanoic acid

2-(oxan-4-yl)butanoic acid (PubChem CID 22634047) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-(oxan-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(oxan-4-yl)butanoic acid
PubChem CID22634047
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-(oxan-4-yl)butanoic acid
SMILESCCC(C(=O)O)C1CCOCC1
InChIInChI=1S/C9H16O3/c1-2-8(9(10)11)7-3-5-12-6-4-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyKMHHJXMKVVRSHP-UHFFFAOYSA-N
XLogP1.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)butanoic acid?
The IUPAC name of 2-(oxan-4-yl)butanoic acid (CID 22634047) is 2-(oxan-4-yl)butanoic acid.
What is the SMILES notation for 2-(oxan-4-yl)butanoic acid?
The canonical SMILES for 2-(oxan-4-yl)butanoic acid is CCC(C(=O)O)C1CCOCC1.
What is the InChIKey of 2-(oxan-4-yl)butanoic acid?
The InChIKey is KMHHJXMKVVRSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-8(9(10)11)7-3-5-12-6-4-7/h7-8H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-(oxan-4-yl)butanoic acid?
2-(oxan-4-yl)butanoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)butanoic acid is sourced from PubChem (CID 22634047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).