dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid

C26H46O11 — CID 175125683

IUPACdioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCOC(=O)CCC(=O)OCCCCCCCC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H38O4.C6H8O7/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyOERGMELWVZJITM-UHFFFAOYSA-N
MW534.64 g/mol
LogP4.33
Rot. Bonds22

About dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid

dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 175125683) has the molecular formula C26H46O11 and a molecular weight of 534.64 g/mol. Its IUPAC name is dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namedioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID175125683
Molecular FormulaC26H46O11
Molecular Weight534.64 g/mol
Exact Mass534.30
IUPAC Namedioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCOC(=O)CCC(=O)OCCCCCCCC.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H38O4.C6H8O7/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyOERGMELWVZJITM-UHFFFAOYSA-N
XLogP4.33
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.33
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-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
CID 151183118
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 167434714
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
CID 172796550
CID 172796550

Frequently Asked Questions

What is the IUPAC name of dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 175125683) is dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid is CCCCCCCCOC(=O)CCC(=O)OCCCCCCCC.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is OERGMELWVZJITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4.C6H8O7/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid?
dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 534.64 g/mol, XLogP of 4.33, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175125683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).