2,3-dihydroxypropyl butanoate

C21H42O12 — CID 175822551

IUPAC2,3-dihydroxypropyl butanoate
SMILESCCCC(=O)OCC(O)CO.CCCC(=O)OCC(O)CO.CCCC(=O)OCC(O)CO
InChIInChI=1S/3C7H14O4/c3*1-2-3-7(10)11-5-6(9)4-8/h3*6,8-9H,2-5H2,1H3
InChIKeyBDQNULLDMWJRGU-UHFFFAOYSA-N
MW486.56 g/mol
LogP-0.95
Rot. Bonds15

About 2,3-dihydroxypropyl butanoate

2,3-dihydroxypropyl butanoate (PubChem CID 175822551) has the molecular formula C21H42O12 and a molecular weight of 486.56 g/mol. Its IUPAC name is 2,3-dihydroxypropyl butanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl butanoate
PubChem CID175822551
Molecular FormulaC21H42O12
Molecular Weight486.56 g/mol
Exact Mass486.27
IUPAC Name2,3-dihydroxypropyl butanoate
SMILESCCCC(=O)OCC(O)CO.CCCC(=O)OCC(O)CO.CCCC(=O)OCC(O)CO
InChIInChI=1S/3C7H14O4/c3*1-2-3-7(10)11-5-6(9)4-8/h3*6,8-9H,2-5H2,1H3
InChIKeyBDQNULLDMWJRGU-UHFFFAOYSA-N
XLogP-0.95
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500486.56
LogP ≤ 5-0.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
butanoic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl butanoate
CID 173464045
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl octanoate;ethane-1,2-diol
CID 175177364
2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol
CID 87139616
acetic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl acetate
CID 174547325

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl butanoate?
The IUPAC name of 2,3-dihydroxypropyl butanoate (CID 175822551) 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.CCCC(=O)OCC(O)CO.CCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl butanoate?
The InChIKey is BDQNULLDMWJRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H14O4/c3*1-2-3-7(10)11-5-6(9)4-8/h3*6,8-9H,2-5H2,1H3.
What are the key properties of 2,3-dihydroxypropyl butanoate?
2,3-dihydroxypropyl butanoate has a molecular weight of 486.56 g/mol, XLogP of -0.95, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl butanoate is sourced from PubChem (CID 175822551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).