(3-hydroxyoxan-2-yl) butanoate

C9H16O4 — CID 54114589

IUPAC(3-hydroxyoxan-2-yl) butanoate
SMILESCCCC(=O)OC1OCCCC1O
InChIInChI=1S/C9H16O4/c1-2-4-8(11)13-9-7(10)5-3-6-12-9/h7,9-10H,2-6H2,1H3
InChIKeyXXZQQMJFSPCAEX-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.83
Rot. Bonds3

About (3-hydroxyoxan-2-yl) butanoate

(3-hydroxyoxan-2-yl) butanoate (PubChem CID 54114589) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (3-hydroxyoxan-2-yl) butanoate.

Molecular Properties

Compound Name(3-hydroxyoxan-2-yl) butanoate
PubChem CID54114589
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(3-hydroxyoxan-2-yl) butanoate
SMILESCCCC(=O)OC1OCCCC1O
InChIInChI=1S/C9H16O4/c1-2-4-8(11)13-9-7(10)5-3-6-12-9/h7,9-10H,2-6H2,1H3
InChIKeyXXZQQMJFSPCAEX-UHFFFAOYSA-N
XLogP0.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-hydroxyoxan-2-yl) butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyoxan-2-yl) butanoate?
The IUPAC name of (3-hydroxyoxan-2-yl) butanoate (CID 54114589) is (3-hydroxyoxan-2-yl) butanoate.
What is the SMILES notation for (3-hydroxyoxan-2-yl) butanoate?
The canonical SMILES for (3-hydroxyoxan-2-yl) butanoate is CCCC(=O)OC1OCCCC1O.
What is the InChIKey of (3-hydroxyoxan-2-yl) butanoate?
The InChIKey is XXZQQMJFSPCAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-2-4-8(11)13-9-7(10)5-3-6-12-9/h7,9-10H,2-6H2,1H3.
What are the key properties of (3-hydroxyoxan-2-yl) butanoate?
(3-hydroxyoxan-2-yl) butanoate has a molecular weight of 188.22 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyoxan-2-yl) butanoate is sourced from PubChem (CID 54114589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).