acetic acid;2,3-diacetyloxypropyl acetate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

C17H32O11 — CID 159434114

IUPACacetic acid;2,3-diacetyloxypropyl acetate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESCC(=O)O.CC(=O)OCC(COC(C)=O)OC(C)=O.CCC(CO)(CO)CO
InChIInChI=1S/C9H14O6.C6H14O3.C2H4O2/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11;1-2-6(3-7,4-8)5-9;1-2(3)4/h9H,4-5H2,1-3H3;7-9H,2-5H2,1H3;1H3,(H,3,4)
InChIKeyQQLSNUIMLJPHFT-UHFFFAOYSA-N
MW412.43 g/mol
LogP-0.51
Rot. Bonds9

About acetic acid;2,3-diacetyloxypropyl acetate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

acetic acid;2,3-diacetyloxypropyl acetate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 159434114) has the molecular formula C17H32O11 and a molecular weight of 412.43 g/mol. Its IUPAC name is acetic acid;2,3-diacetyloxypropyl acetate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Nameacetic acid;2,3-diacetyloxypropyl acetate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
PubChem CID159434114
Molecular FormulaC17H32O11
Molecular Weight412.43 g/mol
Exact Mass412.19
IUPAC Nameacetic acid;2,3-diacetyloxypropyl acetate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESCC(=O)O.CC(=O)OCC(COC(C)=O)OC(C)=O.CCC(CO)(CO)CO
InChIInChI=1S/C9H14O6.C6H14O3.C2H4O2/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11;1-2-6(3-7,4-8)5-9;1-2(3)4/h9H,4-5H2,1-3H3;7-9H,2-5H2,1H3;1H3,(H,3,4)
InChIKeyQQLSNUIMLJPHFT-UHFFFAOYSA-N
XLogP-0.51
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
(2-acetyloxy-6-hydroxyhexyl) acetate
CID 12014749
[2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate
CID 118586406
(2-acetyloxy-3-butoxypropyl) acetate
CID 14173108
1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
2,3-diacetyloxypropyl 2-hydroperoxyacetate
CID 88932780
(2-acetyloxy-3-trimethylsilyloxypropyl) acetate
CID 91709764
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747
2,3-di(octadecanoyloxy)propyl octadecanoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175014851
2,3-diacetyloxypropyl acetate;ethyl butanoate
CID 146464285

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,3-diacetyloxypropyl acetate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of acetic acid;2,3-diacetyloxypropyl acetate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (CID 159434114) is acetic acid;2,3-diacetyloxypropyl acetate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for acetic acid;2,3-diacetyloxypropyl acetate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for acetic acid;2,3-diacetyloxypropyl acetate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is CC(=O)O.CC(=O)OCC(COC(C)=O)OC(C)=O.CCC(CO)(CO)CO.
What is the InChIKey of acetic acid;2,3-diacetyloxypropyl acetate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is QQLSNUIMLJPHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6.C6H14O3.C2H4O2/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11;1-2-6(3-7,4-8)5-9;1-2(3)4/h9H,4-5H2,1-3H3;7-9H,2-5H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;2,3-diacetyloxypropyl acetate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
acetic acid;2,3-diacetyloxypropyl acetate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 412.43 g/mol, XLogP of -0.51, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,3-diacetyloxypropyl acetate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 159434114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).