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

C30H56O14 — CID 173464045

IUPACbutanoic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl butanoate
SMILESCCCC(=O)O.CCCC(=O)O.CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC.CCCC(=O)OCC(O)CO
InChIInChI=1S/C15H26O6.C7H14O4.2C4H8O2/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2;1-2-3-7(10)11-5-6(9)4-8;2*1-2-3-4(5)6/h12H,4-11H2,1-3H3;6,8-9H,2-5H2,1H3;2*2-3H2,1H3,(H,5,6)
InChIKeyZZTLKPZGRMMGIL-UHFFFAOYSA-N
MW640.76 g/mol
LogP3.81
Rot. Bonds20

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

butanoic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl butanoate (PubChem CID 173464045) has the molecular formula C30H56O14 and a molecular weight of 640.76 g/mol. Its IUPAC name is butanoic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl butanoate.

Molecular Properties

Compound Namebutanoic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl butanoate
PubChem CID173464045
Molecular FormulaC30H56O14
Molecular Weight640.76 g/mol
Exact Mass640.37
IUPAC Namebutanoic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl butanoate
SMILESCCCC(=O)O.CCCC(=O)O.CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC.CCCC(=O)OCC(O)CO
InChIInChI=1S/C15H26O6.C7H14O4.2C4H8O2/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2;1-2-3-7(10)11-5-6(9)4-8;2*1-2-3-4(5)6/h12H,4-11H2,1-3H3;6,8-9H,2-5H2,1H3;2*2-3H2,1H3,(H,5,6)
InChIKeyZZTLKPZGRMMGIL-UHFFFAOYSA-N
XLogP3.81
TPSA220.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.76
LogP ≤ 53.81
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

acetic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl acetate
CID 174547325
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
[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549
[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-octadecanoyloxypropoxy]-2-octadecanoyloxypropyl] octadecanoate
CID 72547310
[(2R)-1-butanoyloxy-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (4S)-4-hydroxypentanoate
CID 175679099
2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
CID 159816438
2,3-dihydroxypropyl octadecanoate;tetradecanoic acid
CID 159840935
2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)
CID 87090647
bis(2,3-dihydroxypropyl) butanedioate;octanoic acid
CID 160939981
decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
CID 87710407
2,3-dihydroxypropyl hexanoate;octanoic acid
CID 174860954

Frequently Asked Questions

What is the IUPAC name of butanoic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl butanoate?
The IUPAC name of butanoic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl butanoate (CID 173464045) is butanoic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl butanoate.
What is the SMILES notation for butanoic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl butanoate?
The canonical SMILES for butanoic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl butanoate is CCCC(=O)O.CCCC(=O)O.CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC.CCCC(=O)OCC(O)CO.
What is the InChIKey of butanoic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl butanoate?
The InChIKey is ZZTLKPZGRMMGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6.C7H14O4.2C4H8O2/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2;1-2-3-7(10)11-5-6(9)4-8;2*1-2-3-4(5)6/h12H,4-11H2,1-3H3;6,8-9H,2-5H2,1H3;2*2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl butanoate?
butanoic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl butanoate has a molecular weight of 640.76 g/mol, XLogP of 3.81, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;2,3-di(butanoyloxy)propyl butanoate;2,3-dihydroxypropyl butanoate is sourced from PubChem (CID 173464045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).