2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl hexadecanoate

C25H46O8 — CID 168851037

IUPAC2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)[C@H](C)O)OC(=O)[C@H](C)O
InChIInChI=1S/C25H46O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)31-18-22(33-25(30)21(3)27)19-32-24(29)20(2)26/h20-22,26-27H,4-19H2,1-3H3/t20-,21-,22?/m0/s1
InChIKeyVBXKJDLCCOSZKQ-LGTSYYJHSA-N
MW474.64 g/mol
LogP4.23
Rot. Bonds21

About 2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl hexadecanoate

2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl hexadecanoate (PubChem CID 168851037) has the molecular formula C25H46O8 and a molecular weight of 474.64 g/mol. Its IUPAC name is 2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl hexadecanoate.

Molecular Properties

Compound Name2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl hexadecanoate
PubChem CID168851037
Molecular FormulaC25H46O8
Molecular Weight474.64 g/mol
Exact Mass474.32
IUPAC Name2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)[C@H](C)O)OC(=O)[C@H](C)O
InChIInChI=1S/C25H46O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)31-18-22(33-25(30)21(3)27)19-32-24(29)20(2)26/h20-22,26-27H,4-19H2,1-3H3/t20-,21-,22?/m0/s1
InChIKeyVBXKJDLCCOSZKQ-LGTSYYJHSA-N
XLogP4.23
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2,3-di(octadecanoyloxy)propyl octadecanoate;pentyl 2-hydroxypropanoate
CID 174904090
2,3-di(octadecanoyloxy)propyl octadecanoate;2-hydroxypropanoic acid
CID 174478439
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl hexadecanoate?
The IUPAC name of 2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl hexadecanoate (CID 168851037) is 2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl hexadecanoate.
What is the SMILES notation for 2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl hexadecanoate?
The canonical SMILES for 2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)[C@H](C)O)OC(=O)[C@H](C)O.
What is the InChIKey of 2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl hexadecanoate?
The InChIKey is VBXKJDLCCOSZKQ-LGTSYYJHSA-N. The full InChI is InChI=1S/C25H46O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)31-18-22(33-25(30)21(3)27)19-32-24(29)20(2)26/h20-22,26-27H,4-19H2,1-3H3/t20-,21-,22?/m0/s1.
What are the key properties of 2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl hexadecanoate?
2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl hexadecanoate has a molecular weight of 474.64 g/mol, XLogP of 4.23, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl hexadecanoate is sourced from PubChem (CID 168851037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).