acetic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl acetate

C24H44O14 — CID 174547325

IUPACacetic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl acetate
SMILESCC(=O)O.CC(=O)O.CC(=O)OCC(O)CO.CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C15H26O6.C5H10O4.2C2H4O2/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2;1-4(7)9-3-5(8)2-6;2*1-2(3)4/h12H,4-11H2,1-3H3;5-6,8H,2-3H2,1H3;2*1H3,(H,3,4)
InChIKeyOZTIDUACYUIRRI-UHFFFAOYSA-N
MW556.60 g/mol
LogP1.47
Rot. Bonds14

About acetic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl acetate

acetic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl acetate (PubChem CID 174547325) has the molecular formula C24H44O14 and a molecular weight of 556.60 g/mol. Its IUPAC name is acetic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl acetate.

Molecular Properties

Compound Nameacetic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl acetate
PubChem CID174547325
Molecular FormulaC24H44O14
Molecular Weight556.60 g/mol
Exact Mass556.27
IUPAC Nameacetic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl acetate
SMILESCC(=O)O.CC(=O)O.CC(=O)OCC(O)CO.CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C15H26O6.C5H10O4.2C2H4O2/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2;1-4(7)9-3-5(8)2-6;2*1-2(3)4/h12H,4-11H2,1-3H3;5-6,8H,2-3H2,1H3;2*1H3,(H,3,4)
InChIKeyOZTIDUACYUIRRI-UHFFFAOYSA-N
XLogP1.47
TPSA220.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

butanoic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl butanoate
CID 173464045
2,3-dihydroxypropyl butanoate
CID 175822551
bis(2,3-di(hexanoyloxy)propyl hexanoate);2,3-dihydroxypropyl undecanoate;2,3-di(octanoyloxy)propyl octanoate
CID 174957733
1-acetyloxybutan-2-yl butanoate;methane
CID 158977215
[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549
2,3-diacetyloxypropyl acetate;ethyl butanoate
CID 146464285
[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate
CID 72547310
(1-acetyloxy-3-hexadecanoyloxypropan-2-yl) octadeca-9,12-dienoate;propane-1,2,3-triol
CID 159901274
[(2R)-1-butanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (4S)-4-hydroxypentanoate
CID 175679099
[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
(1-butanoyloxy-3-hydroxypropan-2-yl) pentanoate
CID 138258727
acetic acid;2,3-di(dodecanoyloxy)propyl dodecanoate
CID 172801868

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl acetate?
The IUPAC name of acetic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl acetate (CID 174547325) is acetic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl acetate.
What is the SMILES notation for acetic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl acetate?
The canonical SMILES for acetic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl acetate is CC(=O)O.CC(=O)O.CC(=O)OCC(O)CO.CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC.
What is the InChIKey of acetic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl acetate?
The InChIKey is OZTIDUACYUIRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6.C5H10O4.2C2H4O2/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2;1-4(7)9-3-5(8)2-6;2*1-2(3)4/h12H,4-11H2,1-3H3;5-6,8H,2-3H2,1H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl acetate?
acetic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl acetate has a molecular weight of 556.60 g/mol, XLogP of 1.47, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl acetate is sourced from PubChem (CID 174547325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).