2-(1,3-dihydroxypropan-2-yloxymethoxy)acetic acid;3-methyloxolane-2,5-dione;propane-1,2,3-triol

C14H26O12 — CID 158889793

IUPAC2-(1,3-dihydroxypropan-2-yloxymethoxy)acetic acid;3-methyloxolane-2,5-dione;propane-1,2,3-triol
SMILESCC1CC(=O)OC1=O.O=C(O)COCOC(CO)CO.OCC(O)CO
InChIInChI=1S/C6H12O6.C5H6O3.C3H8O3/c7-1-5(2-8)12-4-11-3-6(9)10;1-3-2-4(6)8-5(3)7;4-1-3(6)2-5/h5,7-8H,1-4H2,(H,9,10);3H,2H2,1H3;3-6H,1-2H2
InChIKeyJEBUSXDUBQGQIH-UHFFFAOYSA-N
MW386.35 g/mol
LogP-3.16
Rot. Bonds9

About 2-(1,3-dihydroxypropan-2-yloxymethoxy)acetic acid;3-methyloxolane-2,5-dione;propane-1,2,3-triol

2-(1,3-dihydroxypropan-2-yloxymethoxy)acetic acid;3-methyloxolane-2,5-dione;propane-1,2,3-triol (PubChem CID 158889793) has the molecular formula C14H26O12 and a molecular weight of 386.35 g/mol. Its IUPAC name is 2-(1,3-dihydroxypropan-2-yloxymethoxy)acetic acid;3-methyloxolane-2,5-dione;propane-1,2,3-triol.

Molecular Properties

Compound Name2-(1,3-dihydroxypropan-2-yloxymethoxy)acetic acid;3-methyloxolane-2,5-dione;propane-1,2,3-triol
PubChem CID158889793
Molecular FormulaC14H26O12
Molecular Weight386.35 g/mol
Exact Mass386.14
IUPAC Name2-(1,3-dihydroxypropan-2-yloxymethoxy)acetic acid;3-methyloxolane-2,5-dione;propane-1,2,3-triol
SMILESCC1CC(=O)OC1=O.O=C(O)COCOC(CO)CO.OCC(O)CO
InChIInChI=1S/C6H12O6.C5H6O3.C3H8O3/c7-1-5(2-8)12-4-11-3-6(9)10;1-3-2-4(6)8-5(3)7;4-1-3(6)2-5/h5,7-8H,1-4H2,(H,9,10);3H,2H2,1H3;3-6H,1-2H2
InChIKeyJEBUSXDUBQGQIH-UHFFFAOYSA-N
XLogP-3.16
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500386.35
LogP ≤ 5-3.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3S)-2-hydroxy-4,4-dimethoxy-3-methylbutanoate
CID 89490737
(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)propanoate
CID 101034850
2-Propan-2-yl-1,3-dioxolane-4,5-dicarboxylic acid
CID 20188880
2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)propanoic acid
CID 20679214
(2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]propanoic acid
CID 58488020
(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]propanoic acid
CID 58488031
(4-Hydroxyoxolan-2-yl) 2-methylbutanoate
CID 59372753
[4-(Hydroxymethyl)-2-oxooxolan-3-yl] 2-methylbutanoate
CID 66799346
2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]propanoic acid
CID 68823820
Butyl 2-(2,3-dihydroxypropoxy)-2-hydroxy-3-methylbutanoate
CID 88333265
(2-Oxooxolan-3-yl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate
CID 90128309
(2,2-Dimethyl-1,3-dioxolan-4-yl)methanol;3-methylbutanoic acid
CID 90344368

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxypropan-2-yloxymethoxy)acetic acid;3-methyloxolane-2,5-dione;propane-1,2,3-triol?
The IUPAC name of 2-(1,3-dihydroxypropan-2-yloxymethoxy)acetic acid;3-methyloxolane-2,5-dione;propane-1,2,3-triol (CID 158889793) is 2-(1,3-dihydroxypropan-2-yloxymethoxy)acetic acid;3-methyloxolane-2,5-dione;propane-1,2,3-triol.
What is the SMILES notation for 2-(1,3-dihydroxypropan-2-yloxymethoxy)acetic acid;3-methyloxolane-2,5-dione;propane-1,2,3-triol?
The canonical SMILES for 2-(1,3-dihydroxypropan-2-yloxymethoxy)acetic acid;3-methyloxolane-2,5-dione;propane-1,2,3-triol is CC1CC(=O)OC1=O.O=C(O)COCOC(CO)CO.OCC(O)CO.
What is the InChIKey of 2-(1,3-dihydroxypropan-2-yloxymethoxy)acetic acid;3-methyloxolane-2,5-dione;propane-1,2,3-triol?
The InChIKey is JEBUSXDUBQGQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6.C5H6O3.C3H8O3/c7-1-5(2-8)12-4-11-3-6(9)10;1-3-2-4(6)8-5(3)7;4-1-3(6)2-5/h5,7-8H,1-4H2,(H,9,10);3H,2H2,1H3;3-6H,1-2H2.
What are the key properties of 2-(1,3-dihydroxypropan-2-yloxymethoxy)acetic acid;3-methyloxolane-2,5-dione;propane-1,2,3-triol?
2-(1,3-dihydroxypropan-2-yloxymethoxy)acetic acid;3-methyloxolane-2,5-dione;propane-1,2,3-triol has a molecular weight of 386.35 g/mol, XLogP of -3.16, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxypropan-2-yloxymethoxy)acetic acid;3-methyloxolane-2,5-dione;propane-1,2,3-triol is sourced from PubChem (CID 158889793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).