[(2S)-2-butanoyloxy-3-hydroxypropyl] butanoate

C11H20O5 — CID 5327007

IUPAC[(2S)-2-butanoyloxy-3-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@H](CO)OC(=O)CCC
InChIInChI=1S/C11H20O5/c1-3-5-10(13)15-8-9(7-12)16-11(14)6-4-2/h9,12H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyAWHAUPZHZYUHOM-VIFPVBQESA-N
MW232.28 g/mol
LogP1.03
Rot. Bonds8

About [(2S)-2-butanoyloxy-3-hydroxypropyl] butanoate

[(2S)-2-butanoyloxy-3-hydroxypropyl] butanoate (PubChem CID 5327007) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is [(2S)-2-butanoyloxy-3-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[(2S)-2-butanoyloxy-3-hydroxypropyl] butanoate
PubChem CID5327007
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name[(2S)-2-butanoyloxy-3-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@H](CO)OC(=O)CCC
InChIInChI=1S/C11H20O5/c1-3-5-10(13)15-8-9(7-12)16-11(14)6-4-2/h9,12H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyAWHAUPZHZYUHOM-VIFPVBQESA-N
XLogP1.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-butanoyloxy-3-hydroxypropyl] butanoate?
The IUPAC name of [(2S)-2-butanoyloxy-3-hydroxypropyl] butanoate (CID 5327007) is [(2S)-2-butanoyloxy-3-hydroxypropyl] butanoate.
What is the SMILES notation for [(2S)-2-butanoyloxy-3-hydroxypropyl] butanoate?
The canonical SMILES for [(2S)-2-butanoyloxy-3-hydroxypropyl] butanoate is CCCC(=O)OC[C@H](CO)OC(=O)CCC.
What is the InChIKey of [(2S)-2-butanoyloxy-3-hydroxypropyl] butanoate?
The InChIKey is AWHAUPZHZYUHOM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20O5/c1-3-5-10(13)15-8-9(7-12)16-11(14)6-4-2/h9,12H,3-8H2,1-2H3/t9-/m0/s1.
What are the key properties of [(2S)-2-butanoyloxy-3-hydroxypropyl] butanoate?
[(2S)-2-butanoyloxy-3-hydroxypropyl] butanoate has a molecular weight of 232.28 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-butanoyloxy-3-hydroxypropyl] butanoate is sourced from PubChem (CID 5327007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).