ethane-1,2-diol;2-hydroxyacetaldehyde;2-(2-hydroxyacetyl)oxypropanoic acid;methane;2-[2-[2-(2-methoxypropanoyloxy)ethoxy]acetyl]oxypropanoic acid

C37H104O17 — CID 159451101

IUPACethane-1,2-diol;2-hydroxyacetaldehyde;2-(2-hydroxyacetyl)oxypropanoic acid;methane;2-[2-[2-(2-methoxypropanoyloxy)ethoxy]acetyl]oxypropanoic acid
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(OC(=O)CO)C(=O)O.COC(C)C(=O)OCCOCC(=O)OC(C)C(=O)O.O=CCO.OCCO
InChIInChI=1S/C11H18O8.C5H8O5.C2H6O2.C2H4O2.17CH4/c1-7(10(13)14)19-9(12)6-17-4-5-18-11(15)8(2)16-3;1-3(5(8)9)10-4(7)2-6;2*3-1-2-4;;;;;;;;;;;;;;;;;/h7-8H,4-6H2,1-3H3,(H,13,14);3,6H,2H2,1H3,(H,8,9);3-4H,1-2H2;1,4H,2H2;17*1H4
InChIKeyLTJRWUQPVGMPMQ-UHFFFAOYSA-N
MW821.22 g/mol
LogP7.55
Rot. Bonds14

About ethane-1,2-diol;2-hydroxyacetaldehyde;2-(2-hydroxyacetyl)oxypropanoic acid;methane;2-[2-[2-(2-methoxypropanoyloxy)ethoxy]acetyl]oxypropanoic acid

ethane-1,2-diol;2-hydroxyacetaldehyde;2-(2-hydroxyacetyl)oxypropanoic acid;methane;2-[2-[2-(2-methoxypropanoyloxy)ethoxy]acetyl]oxypropanoic acid (PubChem CID 159451101) has the molecular formula C37H104O17 and a molecular weight of 821.22 g/mol. Its IUPAC name is ethane-1,2-diol;2-hydroxyacetaldehyde;2-(2-hydroxyacetyl)oxypropanoic acid;methane;2-[2-[2-(2-methoxypropanoyloxy)ethoxy]acetyl]oxypropanoic acid.

Molecular Properties

Compound Nameethane-1,2-diol;2-hydroxyacetaldehyde;2-(2-hydroxyacetyl)oxypropanoic acid;methane;2-[2-[2-(2-methoxypropanoyloxy)ethoxy]acetyl]oxypropanoic acid
PubChem CID159451101
Molecular FormulaC37H104O17
Molecular Weight821.22 g/mol
Exact Mass820.73
IUPAC Nameethane-1,2-diol;2-hydroxyacetaldehyde;2-(2-hydroxyacetyl)oxypropanoic acid;methane;2-[2-[2-(2-methoxypropanoyloxy)ethoxy]acetyl]oxypropanoic acid
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(OC(=O)CO)C(=O)O.COC(C)C(=O)OCCOCC(=O)OC(C)C(=O)O.O=CCO.OCCO
InChIInChI=1S/C11H18O8.C5H8O5.C2H6O2.C2H4O2.17CH4/c1-7(10(13)14)19-9(12)6-17-4-5-18-11(15)8(2)16-3;1-3(5(8)9)10-4(7)2-6;2*3-1-2-4;;;;;;;;;;;;;;;;;/h7-8H,4-6H2,1-3H3,(H,13,14);3,6H,2H2,1H3,(H,8,9);3-4H,1-2H2;1,4H,2H2;17*1H4
InChIKeyLTJRWUQPVGMPMQ-UHFFFAOYSA-N
XLogP7.55
TPSA269.95 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500821.22
LogP ≤ 57.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze ethane-1,2-diol;2-hydroxyacetaldehyde;2-(2-hydroxyacetyl)oxypropanoic acid;methane;2-[2-[2-(2-methoxypropanoyloxy)ethoxy]acetyl]oxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol
CID 159916580
2-(2-hydroxyacetyl)oxypropanoic acid;2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoic acid;3-methoxycarbonyloxypropyl 2-methylpropanoate;1-(2-methoxyethoxy)propan-2-one
CID 163986936
2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate
CID 176777367
2-methoxyethyl 2-(2-methoxyacetyl)oxypropanoate
CID 159353149
2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid
CID 89492748
4,5-dioxo-6-[2-[2-[2-(2-propanoyloxypropanoyloxy)acetyl]oxyethoxy]acetyl]oxyheptanoic acid
CID 59391982
propan-2-yl 2-[2-(2-hydroxyethoxy)ethoxy]acetate
CID 21252463
4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid
CID 58041440
ethyl 2-methoxypropanoate;2-methoxypropanoic acid
CID 161483069
bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate
CID 162489298
ethane-1,2-diol;2-(2-hydroxyacetyl)oxyethyl 2-hydroxyacetate;methane
CID 163645846
[1-oxo-1-[2-[2-oxo-2-(2-oxopropoxy)ethoxy]carbonyloxyethoxy]propan-2-yl] 2-methoxypropanoate
CID 176759680

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-hydroxyacetaldehyde;2-(2-hydroxyacetyl)oxypropanoic acid;methane;2-[2-[2-(2-methoxypropanoyloxy)ethoxy]acetyl]oxypropanoic acid?
The IUPAC name of ethane-1,2-diol;2-hydroxyacetaldehyde;2-(2-hydroxyacetyl)oxypropanoic acid;methane;2-[2-[2-(2-methoxypropanoyloxy)ethoxy]acetyl]oxypropanoic acid (CID 159451101) is ethane-1,2-diol;2-hydroxyacetaldehyde;2-(2-hydroxyacetyl)oxypropanoic acid;methane;2-[2-[2-(2-methoxypropanoyloxy)ethoxy]acetyl]oxypropanoic acid.
What is the SMILES notation for ethane-1,2-diol;2-hydroxyacetaldehyde;2-(2-hydroxyacetyl)oxypropanoic acid;methane;2-[2-[2-(2-methoxypropanoyloxy)ethoxy]acetyl]oxypropanoic acid?
The canonical SMILES for ethane-1,2-diol;2-hydroxyacetaldehyde;2-(2-hydroxyacetyl)oxypropanoic acid;methane;2-[2-[2-(2-methoxypropanoyloxy)ethoxy]acetyl]oxypropanoic acid is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(OC(=O)CO)C(=O)O.COC(C)C(=O)OCCOCC(=O)OC(C)C(=O)O.O=CCO.OCCO.
What is the InChIKey of ethane-1,2-diol;2-hydroxyacetaldehyde;2-(2-hydroxyacetyl)oxypropanoic acid;methane;2-[2-[2-(2-methoxypropanoyloxy)ethoxy]acetyl]oxypropanoic acid?
The InChIKey is LTJRWUQPVGMPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O8.C5H8O5.C2H6O2.C2H4O2.17CH4/c1-7(10(13)14)19-9(12)6-17-4-5-18-11(15)8(2)16-3;1-3(5(8)9)10-4(7)2-6;2*3-1-2-4;;;;;;;;;;;;;;;;;/h7-8H,4-6H2,1-3H3,(H,13,14);3,6H,2H2,1H3,(H,8,9);3-4H,1-2H2;1,4H,2H2;17*1H4.
What are the key properties of ethane-1,2-diol;2-hydroxyacetaldehyde;2-(2-hydroxyacetyl)oxypropanoic acid;methane;2-[2-[2-(2-methoxypropanoyloxy)ethoxy]acetyl]oxypropanoic acid?
ethane-1,2-diol;2-hydroxyacetaldehyde;2-(2-hydroxyacetyl)oxypropanoic acid;methane;2-[2-[2-(2-methoxypropanoyloxy)ethoxy]acetyl]oxypropanoic acid has a molecular weight of 821.22 g/mol, XLogP of 7.55, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2-hydroxyacetaldehyde;2-(2-hydroxyacetyl)oxypropanoic acid;methane;2-[2-[2-(2-methoxypropanoyloxy)ethoxy]acetyl]oxypropanoic acid is sourced from PubChem (CID 159451101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).