2,3-dihydroxypropyl butanoate

C7H14O4 — CID 11188

IUPAC2,3-dihydroxypropyl butanoate
SMILESCCCC(=O)OCC(O)CO
InChIInChI=1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3
InChIKeyRIEABXYBQSLTFR-UHFFFAOYSA-N
MW162.18 g/mol
LogP-0.32
Rot. Bonds5

About 2,3-dihydroxypropyl butanoate

2,3-dihydroxypropyl butanoate (PubChem CID 11188) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is 2,3-dihydroxypropyl butanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl butanoate
PubChem CID11188
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name2,3-dihydroxypropyl butanoate
SMILESCCCC(=O)OCC(O)CO
InChIInChI=1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3
InChIKeyRIEABXYBQSLTFR-UHFFFAOYSA-N
XLogP-0.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl butanoate?
The IUPAC name of 2,3-dihydroxypropyl butanoate (CID 11188) is 2,3-dihydroxypropyl butanoate.
What is the SMILES notation for 2,3-dihydroxypropyl butanoate?
The canonical SMILES for 2,3-dihydroxypropyl butanoate is CCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl butanoate?
The InChIKey is RIEABXYBQSLTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3.
What are the key properties of 2,3-dihydroxypropyl butanoate?
2,3-dihydroxypropyl butanoate has a molecular weight of 162.18 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl butanoate is sourced from PubChem (CID 11188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).