2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol

C29H82O13 — CID 159916580

IUPAC2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.CC(OC(=O)CO)C(=O)O.CC(OC(=O)CO)C(=O)OCCCO.OCCCO
InChIInChI=1S/C8H14O6.C5H8O5.C3H8O2.13CH4/c1-6(14-7(11)5-10)8(12)13-4-2-3-9;1-3(5(8)9)10-4(7)2-6;4-2-1-3-5;;;;;;;;;;;;;/h6,9-10H,2-5H2,1H3;3,6H,2H2,1H3,(H,8,9);4-5H,1-3H2;13*1H4
InChIKeyNXVYIEAQQLCINH-UHFFFAOYSA-N
MW638.96 g/mol
LogP5.46
Rot. Bonds11

About 2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol

2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol (PubChem CID 159916580) has the molecular formula C29H82O13 and a molecular weight of 638.96 g/mol. Its IUPAC name is 2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol.

Molecular Properties

Compound Name2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol
PubChem CID159916580
Molecular FormulaC29H82O13
Molecular Weight638.96 g/mol
Exact Mass638.58
IUPAC Name2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.CC(OC(=O)CO)C(=O)O.CC(OC(=O)CO)C(=O)OCCCO.OCCCO
InChIInChI=1S/C8H14O6.C5H8O5.C3H8O2.13CH4/c1-6(14-7(11)5-10)8(12)13-4-2-3-9;1-3(5(8)9)10-4(7)2-6;4-2-1-3-5;;;;;;;;;;;;;/h6,9-10H,2-5H2,1H3;3,6H,2H2,1H3,(H,8,9);4-5H,1-3H2;13*1H4
InChIKeyNXVYIEAQQLCINH-UHFFFAOYSA-N
XLogP5.46
TPSA217.35 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500638.96
LogP ≤ 55.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid
CID 58041440
ethane-1,2-diol;2-hydroxyacetaldehyde;2-(2-hydroxyacetyl)oxypropanoic acid;methane;2-[2-[2-(2-methoxypropanoyloxy)ethoxy]acetyl]oxypropanoic acid
CID 159451101
bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate
CID 162489298
[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate
CID 118909267
(2S)-2-[(2S)-2-[(2S)-2-[3-[(2S)-2-acetyloxypropanoyl]oxypropanoyloxy]propanoyl]oxypropanoyl]oxypropanoic acid
CID 135353579
4-acetylhept-6-enyl 2-(2-hydroxyacetyl)oxypropanoate
CID 166570891
2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate
CID 176777367
2-(2-hydroxyacetyl)oxypropanoic acid;2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoic acid;3-methoxycarbonyloxypropyl 2-methylpropanoate;1-(2-methoxyethoxy)propan-2-one
CID 163986936
3-hydroxypropyl 2,2-dimethoxyacetate
CID 154099024
4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid
CID 126736358
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-butanoyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 153317777
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol?
The IUPAC name of 2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol (CID 159916580) is 2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol.
What is the SMILES notation for 2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol?
The canonical SMILES for 2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol is C.C.C.C.C.C.C.C.C.C.C.C.C.CC(OC(=O)CO)C(=O)O.CC(OC(=O)CO)C(=O)OCCCO.OCCCO.
What is the InChIKey of 2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol?
The InChIKey is NXVYIEAQQLCINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6.C5H8O5.C3H8O2.13CH4/c1-6(14-7(11)5-10)8(12)13-4-2-3-9;1-3(5(8)9)10-4(7)2-6;4-2-1-3-5;;;;;;;;;;;;;/h6,9-10H,2-5H2,1H3;3,6H,2H2,1H3,(H,8,9);4-5H,1-3H2;13*1H4.
What are the key properties of 2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol?
2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol has a molecular weight of 638.96 g/mol, XLogP of 5.46, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyacetyl)oxypropanoic acid;3-hydroxypropyl 2-(2-hydroxyacetyl)oxypropanoate;methane;propane-1,3-diol is sourced from PubChem (CID 159916580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).