acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol

C14H30O13 — CID 161329261

IUPACacetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.OCC(O)COCC(O)CO
InChIInChI=1S/C6H14O5.4C2H4O2/c7-1-5(9)3-11-4-6(10)2-8;4*1-2(3)4/h5-10H,1-4H2;4*1H3,(H,3,4)
InChIKeyVLESQUAMNSCWAJ-UHFFFAOYSA-N
MW406.38 g/mol
LogP-1.93
Rot. Bonds6

About acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol

acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol (PubChem CID 161329261) has the molecular formula C14H30O13 and a molecular weight of 406.38 g/mol. Its IUPAC name is acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol.

Molecular Properties

Compound Nameacetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
PubChem CID161329261
Molecular FormulaC14H30O13
Molecular Weight406.38 g/mol
Exact Mass406.17
IUPAC Nameacetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.OCC(O)COCC(O)CO
InChIInChI=1S/C6H14O5.4C2H4O2/c7-1-5(9)3-11-4-6(10)2-8;4*1-2(3)4/h5-10H,1-4H2;4*1H3,(H,3,4)
InChIKeyVLESQUAMNSCWAJ-UHFFFAOYSA-N
XLogP-1.93
TPSA239.35 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 5-1.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Related Compounds

acetic acid;3-methoxypropane-1,2-diol
CID 71422269
3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol
CID 87090459
magnesium;3-(2,3-dihydroxypropoxy)propane-1,2-diol;dichloride
CID 174372262
acetic acid;propane-1,2,3-triol;propan-2-one
CID 158983887
3-(2,3-dihydroxypropoxy)propane-1,2-diol;formic acid
CID 174848514
5-(2,3-dihydroxypropoxy)pentan-2-one
CID 87130954
acetic acid;ethane-1,2-diol;propane-1,2,3-triol
CID 174966848
3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methylpropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 54295342
2,3-dihydroxypropyl (3R)-4-(2,3-dihydroxypropoxy)-3-hydroxybutanoate
CID 175521399
acetic acid;butane-1,2-diol
CID 71357816
decanoic acid;3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 154733684
[1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] 4-oxopentanoate
CID 87103287

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol?
The IUPAC name of acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol (CID 161329261) is acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol.
What is the SMILES notation for acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol?
The canonical SMILES for acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.OCC(O)COCC(O)CO.
What is the InChIKey of acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol?
The InChIKey is VLESQUAMNSCWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O5.4C2H4O2/c7-1-5(9)3-11-4-6(10)2-8;4*1-2(3)4/h5-10H,1-4H2;4*1H3,(H,3,4).
What are the key properties of acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol?
acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol has a molecular weight of 406.38 g/mol, XLogP of -1.93, 6 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol is sourced from PubChem (CID 161329261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).