2,3-di(butanoyloxy)propyl butanoate

C15H26O6 — CID 6050

IUPAC2,3-di(butanoyloxy)propyl butanoate
SMILESCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
InChIKeyUYXTWWCETRIEDR-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.38
Rot. Bonds11

About 2,3-di(butanoyloxy)propyl butanoate

2,3-di(butanoyloxy)propyl butanoate (PubChem CID 6050) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2,3-di(butanoyloxy)propyl butanoate.

Molecular Properties

Compound Name2,3-di(butanoyloxy)propyl butanoate
PubChem CID6050
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name2,3-di(butanoyloxy)propyl butanoate
SMILESCCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
InChIKeyUYXTWWCETRIEDR-UHFFFAOYSA-N
XLogP2.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-di(butanoyloxy)propyl butanoate?
The IUPAC name of 2,3-di(butanoyloxy)propyl butanoate (CID 6050) is 2,3-di(butanoyloxy)propyl butanoate.
What is the SMILES notation for 2,3-di(butanoyloxy)propyl butanoate?
The canonical SMILES for 2,3-di(butanoyloxy)propyl butanoate is CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC.
What is the InChIKey of 2,3-di(butanoyloxy)propyl butanoate?
The InChIKey is UYXTWWCETRIEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3.
What are the key properties of 2,3-di(butanoyloxy)propyl butanoate?
2,3-di(butanoyloxy)propyl butanoate has a molecular weight of 302.37 g/mol, XLogP of 2.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(butanoyloxy)propyl butanoate is sourced from PubChem (CID 6050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).