2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid

C27H50O9 — CID 87176796

IUPAC2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)OCC(O)CO)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C27H50O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25(32)36-21-22(29)20-28)27(35,26(33)34)19-24(30)31/h22-23,28-29,35H,2-21H2,1H3,(H,30,31)(H,33,34)
InChIKeySDSTVRVZXMYSDH-UHFFFAOYSA-N
MW518.69 g/mol
LogP4.44
Rot. Bonds25

About 2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid

2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid (PubChem CID 87176796) has the molecular formula C27H50O9 and a molecular weight of 518.69 g/mol. Its IUPAC name is 2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid
PubChem CID87176796
Molecular FormulaC27H50O9
Molecular Weight518.69 g/mol
Exact Mass518.35
IUPAC Name2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)OCC(O)CO)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C27H50O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25(32)36-21-22(29)20-28)27(35,26(33)34)19-24(30)31/h22-23,28-29,35H,2-21H2,1H3,(H,30,31)(H,33,34)
InChIKeySDSTVRVZXMYSDH-UHFFFAOYSA-N
XLogP4.44
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid
CID 121388031
2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387962
2,3-dihydroxypropyl 2-octylpentatriacontanoate
CID 174634384
2,3-dihydroxypropyl 2-hexadecylicosanoate
CID 175104838
2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387858
2,3-dihydroxypropyl 2-propan-2-yltetradecanoate
CID 50906597
2,3-dihydroxypropyl 2-methyltetradecanoate
CID 71388379
2,3-dihydroxypropyl 2-ethyldodecanoate
CID 175496101
2-hydroxy-2-(2-methoxy-2-oxoethyl)-3-tridecylbutanedioic acid
CID 171342773
2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene
CID 158413236
2,3-dihydroxypropyl 2-butyl-3-hydroxyoctanoate
CID 87556423

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid (CID 87176796) is 2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid is CCCCCCCCCCCCCCCCCCC(C(=O)OCC(O)CO)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid?
The InChIKey is SDSTVRVZXMYSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25(32)36-21-22(29)20-28)27(35,26(33)34)19-24(30)31/h22-23,28-29,35H,2-21H2,1H3,(H,30,31)(H,33,34).
What are the key properties of 2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid?
2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 518.69 g/mol, XLogP of 4.44, 25 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydroxypropoxy)-1-oxoicosan-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 87176796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).