2-(2-hydroxyacetyl)oxypropanoic acid;2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoic acid;3-methoxycarbonyloxypropyl 2-methylpropanoate;1-(2-methoxyethoxy)propan-2-one

C29H50O20 — CID 163986936

IUPAC2-(2-hydroxyacetyl)oxypropanoic acid;2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoic acid;3-methoxycarbonyloxypropyl 2-methylpropanoate;1-(2-methoxyethoxy)propan-2-one
SMILESCC(O)C(=O)OC(C)C(=O)OC(C)C(=O)O.CC(OC(=O)CO)C(=O)O.COC(=O)OCCCOC(=O)C(C)C.COCCOCC(C)=O
InChIInChI=1S/C9H14O7.C9H16O5.C6H12O3.C5H8O5/c1-4(10)8(13)16-6(3)9(14)15-5(2)7(11)12;1-7(2)8(10)13-5-4-6-14-9(11)12-3;1-6(7)5-9-4-3-8-2;1-3(5(8)9)10-4(7)2-6/h4-6,10H,1-3H3,(H,11,12);7H,4-6H2,1-3H3;3-5H2,1-2H3;3,6H,2H2,1H3,(H,8,9)
InChIKeyTXDRAOUJQCMLSW-UHFFFAOYSA-N
MW718.70 g/mol
LogP-0.09
Rot. Bonds18

About 2-(2-hydroxyacetyl)oxypropanoic acid;2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoic acid;3-methoxycarbonyloxypropyl 2-methylpropanoate;1-(2-methoxyethoxy)propan-2-one

2-(2-hydroxyacetyl)oxypropanoic acid;2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoic acid;3-methoxycarbonyloxypropyl 2-methylpropanoate;1-(2-methoxyethoxy)propan-2-one (PubChem CID 163986936) has the molecular formula C29H50O20 and a molecular weight of 718.70 g/mol. Its IUPAC name is 2-(2-hydroxyacetyl)oxypropanoic acid;2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoic acid;3-methoxycarbonyloxypropyl 2-methylpropanoate;1-(2-methoxyethoxy)propan-2-one.

Molecular Properties

Compound Name2-(2-hydroxyacetyl)oxypropanoic acid;2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoic acid;3-methoxycarbonyloxypropyl 2-methylpropanoate;1-(2-methoxyethoxy)propan-2-one
PubChem CID163986936
Molecular FormulaC29H50O20
Molecular Weight718.70 g/mol
Exact Mass718.29
IUPAC Name2-(2-hydroxyacetyl)oxypropanoic acid;2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoic acid;3-methoxycarbonyloxypropyl 2-methylpropanoate;1-(2-methoxyethoxy)propan-2-one
SMILESCC(O)C(=O)OC(C)C(=O)OC(C)C(=O)O.CC(OC(=O)CO)C(=O)O.COC(=O)OCCCOC(=O)C(C)C.COCCOCC(C)=O
InChIInChI=1S/C9H14O7.C9H16O5.C6H12O3.C5H8O5/c1-4(10)8(13)16-6(3)9(14)15-5(2)7(11)12;1-7(2)8(10)13-5-4-6-14-9(11)12-3;1-6(7)5-9-4-3-8-2;1-3(5(8)9)10-4(7)2-6/h4-6,10H,1-3H3,(H,11,12);7H,4-6H2,1-3H3;3-5H2,1-2H3;3,6H,2H2,1H3,(H,8,9)
InChIKeyTXDRAOUJQCMLSW-UHFFFAOYSA-N
XLogP-0.09
TPSA291.32 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.70
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol
CID 159916580
ethane-1,2-diol;2-hydroxyacetaldehyde;2-(2-hydroxyacetyl)oxypropanoic acid;methane;2-[2-[2-(2-methoxypropanoyloxy)ethoxy]acetyl]oxypropanoic acid
CID 159451101
(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoic acid
CID 139060964
2-[(2R)-2-hydroxypropanoyl]oxypropanoic acid
CID 54178313
4-(2-methoxyethoxy)butyl methyl carbonate
CID 87247594
potassium;hydride;2-(2-hydroxypropanoyloxy)propanoic acid
CID 173006474
2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid
CID 89492748
(2S)-2-[(2S)-2-[(2S)-2-[3-[(2S)-2-acetyloxypropanoyl]oxypropanoyloxy]propanoyl]oxypropanoyl]oxypropanoic acid
CID 135353579
1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one
CID 175805082
[1-oxo-1-[3-[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxopropan-2-yloxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxycarbonyloxypropoxy]propan-2-yl] 2-hydroxypropanoate
CID 153467290
[1-oxo-1-[2-[2-oxo-2-(2-oxopropoxy)ethoxy]carbonyloxyethoxy]propan-2-yl] 2-methoxypropanoate
CID 176759680
2-methoxycarbonyloxyethyl 2-(2-methoxycarbonyloxypropanoyloxy)propanoate
CID 20768535

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyacetyl)oxypropanoic acid;2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoic acid;3-methoxycarbonyloxypropyl 2-methylpropanoate;1-(2-methoxyethoxy)propan-2-one?
The IUPAC name of 2-(2-hydroxyacetyl)oxypropanoic acid;2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoic acid;3-methoxycarbonyloxypropyl 2-methylpropanoate;1-(2-methoxyethoxy)propan-2-one (CID 163986936) is 2-(2-hydroxyacetyl)oxypropanoic acid;2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoic acid;3-methoxycarbonyloxypropyl 2-methylpropanoate;1-(2-methoxyethoxy)propan-2-one.
What is the SMILES notation for 2-(2-hydroxyacetyl)oxypropanoic acid;2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoic acid;3-methoxycarbonyloxypropyl 2-methylpropanoate;1-(2-methoxyethoxy)propan-2-one?
The canonical SMILES for 2-(2-hydroxyacetyl)oxypropanoic acid;2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoic acid;3-methoxycarbonyloxypropyl 2-methylpropanoate;1-(2-methoxyethoxy)propan-2-one is CC(O)C(=O)OC(C)C(=O)OC(C)C(=O)O.CC(OC(=O)CO)C(=O)O.COC(=O)OCCCOC(=O)C(C)C.COCCOCC(C)=O.
What is the InChIKey of 2-(2-hydroxyacetyl)oxypropanoic acid;2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoic acid;3-methoxycarbonyloxypropyl 2-methylpropanoate;1-(2-methoxyethoxy)propan-2-one?
The InChIKey is TXDRAOUJQCMLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O7.C9H16O5.C6H12O3.C5H8O5/c1-4(10)8(13)16-6(3)9(14)15-5(2)7(11)12;1-7(2)8(10)13-5-4-6-14-9(11)12-3;1-6(7)5-9-4-3-8-2;1-3(5(8)9)10-4(7)2-6/h4-6,10H,1-3H3,(H,11,12);7H,4-6H2,1-3H3;3-5H2,1-2H3;3,6H,2H2,1H3,(H,8,9).
What are the key properties of 2-(2-hydroxyacetyl)oxypropanoic acid;2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoic acid;3-methoxycarbonyloxypropyl 2-methylpropanoate;1-(2-methoxyethoxy)propan-2-one?
2-(2-hydroxyacetyl)oxypropanoic acid;2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoic acid;3-methoxycarbonyloxypropyl 2-methylpropanoate;1-(2-methoxyethoxy)propan-2-one has a molecular weight of 718.70 g/mol, XLogP of -0.09, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyacetyl)oxypropanoic acid;2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoic acid;3-methoxycarbonyloxypropyl 2-methylpropanoate;1-(2-methoxyethoxy)propan-2-one is sourced from PubChem (CID 163986936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).