[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate

C22H38O9 — CID 551549

IUPAC[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
SMILESCCCC(=O)OCC(COCC(COC(=O)CCC)OC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C22H38O9/c1-5-9-19(23)28-15-17(30-21(25)11-7-3)13-27-14-18(31-22(26)12-8-4)16-29-20(24)10-6-2/h17-18H,5-16H2,1-4H3
InChIKeyUPAKPZTWJDXWSM-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.11
Rot. Bonds18

About [2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate

[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate (PubChem CID 551549) has the molecular formula C22H38O9 and a molecular weight of 446.54 g/mol. Its IUPAC name is [2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate.

Molecular Properties

Compound Name[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
PubChem CID551549
Molecular FormulaC22H38O9
Molecular Weight446.54 g/mol
Exact Mass446.25
IUPAC Name[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
SMILESCCCC(=O)OCC(COCC(COC(=O)CCC)OC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C22H38O9/c1-5-9-19(23)28-15-17(30-21(25)11-7-3)13-27-14-18(31-22(26)12-8-4)16-29-20(24)10-6-2/h17-18H,5-16H2,1-4H3
InChIKeyUPAKPZTWJDXWSM-UHFFFAOYSA-N
XLogP3.11
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate
CID 159327262
2,3-di(butanoyloxy)propyl butanoate;octan-1-ol
CID 87449864
(2-henicosanoyloxy-3-pentadecanoyloxypropyl) dotriacontanoate
CID 165314463
[(2R)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate
CID 131815638
[(2S)-3-tetradecanoyloxy-2-tridecanoyloxypropyl] hexadecanoate
CID 131807656
(2-henicosanoyloxy-3-heptadecanoyloxypropyl) nonacosanoate
CID 165212154
[(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] nonadecanoate
CID 131812265
2,3-di(pentadecanoyloxy)propyl heptatriacontanoate
CID 165304685
[(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate
CID 131771005
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 56937701
2,3-di(dodecanoyloxy)propyl icosanoate
CID 138287956

Frequently Asked Questions

What is the IUPAC name of [2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate?
The IUPAC name of [2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate (CID 551549) is [2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate.
What is the SMILES notation for [2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate?
The canonical SMILES for [2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate is CCCC(=O)OCC(COCC(COC(=O)CCC)OC(=O)CCC)OC(=O)CCC.
What is the InChIKey of [2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate?
The InChIKey is UPAKPZTWJDXWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O9/c1-5-9-19(23)28-15-17(30-21(25)11-7-3)13-27-14-18(31-22(26)12-8-4)16-29-20(24)10-6-2/h17-18H,5-16H2,1-4H3.
What are the key properties of [2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate?
[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate has a molecular weight of 446.54 g/mol, XLogP of 3.11, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate is sourced from PubChem (CID 551549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).