2-(oxan-3-yl)butanoic acid

C9H16O3 — CID 82411862

IUPAC2-(oxan-3-yl)butanoic acid
SMILESCCC(C(=O)O)C1CCCOC1
InChIInChI=1S/C9H16O3/c1-2-8(9(10)11)7-4-3-5-12-6-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyUQYKUUNGEPOENM-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.52
Rot. Bonds3

About 2-(oxan-3-yl)butanoic acid

2-(oxan-3-yl)butanoic acid (PubChem CID 82411862) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-(oxan-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)butanoic acid
PubChem CID82411862
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-(oxan-3-yl)butanoic acid
SMILESCCC(C(=O)O)C1CCCOC1
InChIInChI=1S/C9H16O3/c1-2-8(9(10)11)7-4-3-5-12-6-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyUQYKUUNGEPOENM-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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Related Compounds

3-(oxan-3-yl)pentan-2-one
CID 107135367
2-[hydroxy(oxan-3-yl)methyl]butanoic acid
CID 63740789
2-cycloheptylbutanoic acid
CID 79007061
CID 173256646
CID 173256646
3-pentan-3-yloxane
CID 15620798
(2S)-2-amino-2-(oxan-3-yl)acetic acid
CID 107134850
2-(oxan-3-yl)pentan-3-one
CID 107135382
2-[ethyl(formyl)amino]-2-(oxan-3-yl)acetic acid
CID 63740599
(1R)-1-[(3S)-oxan-3-yl]propan-1-amine
CID 96636720
CID 59269410
CID 59269410
2-amino-1-(oxan-3-yl)butan-1-ol
CID 63737699
3-(oxan-3-yl)pentan-2-ol
CID 107137335

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)butanoic acid?
The IUPAC name of 2-(oxan-3-yl)butanoic acid (CID 82411862) is 2-(oxan-3-yl)butanoic acid.
What is the SMILES notation for 2-(oxan-3-yl)butanoic acid?
The canonical SMILES for 2-(oxan-3-yl)butanoic acid is CCC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-(oxan-3-yl)butanoic acid?
The InChIKey is UQYKUUNGEPOENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-8(9(10)11)7-4-3-5-12-6-7/h7-8H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-(oxan-3-yl)butanoic acid?
2-(oxan-3-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-3-yl)butanoic acid is sourced from PubChem (CID 82411862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).