2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid

C27H48O10 — CID 10208799

IUPAC2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C27H48O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)36-21-22(20-28)37-25(32)19-27(35,26(33)34)18-23(29)30/h22,28,35H,2-21H2,1H3,(H,29,30)(H,33,34)
InChIKeyQLQJHQDPHLTODT-UHFFFAOYSA-N
MW532.67 g/mol
LogP4.38
Rot. Bonds25

About 2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid

2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid (PubChem CID 10208799) has the molecular formula C27H48O10 and a molecular weight of 532.67 g/mol. Its IUPAC name is 2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid
PubChem CID10208799
Molecular FormulaC27H48O10
Molecular Weight532.67 g/mol
Exact Mass532.32
IUPAC Name2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C27H48O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)36-21-22(20-28)37-25(32)19-27(35,26(33)34)18-23(29)30/h22,28,35H,2-21H2,1H3,(H,29,30)(H,33,34)
InChIKeyQLQJHQDPHLTODT-UHFFFAOYSA-N
XLogP4.38
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174658303
14-(3-hydroxy-2-tetradecanoyloxypropoxy)-14-oxotetradecanoic acid
CID 91345514
[(2S)-1-docosanoyloxy-3-hydroxypropan-2-yl] tetracosanoate
CID 53478380
(1-hydroxy-3-nonanoyloxypropan-2-yl) hexadecanoate
CID 138139265
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628
[(2S)-3-hydroxy-2-undecanoyloxypropyl] nonadecanoate
CID 134724222
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate;(2-hexadecanoyloxy-3-hydroxypropyl) hexadecanoate;(3-hydroxy-2-pentadecanoyloxypropyl) pentadecanoate
CID 159129570
(1-heptanoyloxy-3-hydroxypropan-2-yl) heptadecanoate
CID 138262218
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid (CID 10208799) is 2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid is CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid?
The InChIKey is QLQJHQDPHLTODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)36-21-22(20-28)37-25(32)19-27(35,26(33)34)18-23(29)30/h22,28,35H,2-21H2,1H3,(H,29,30)(H,33,34).
What are the key properties of 2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid?
2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid has a molecular weight of 532.67 g/mol, XLogP of 4.38, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 10208799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).