2-hydroxy-2-icosylbutanedioic acid

C24H46O5 — CID 18762279

IUPAC2-hydroxy-2-icosylbutanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29,23(27)28)21-22(25)26/h29H,2-21H2,1H3,(H,25,26)(H,27,28)
InChIKeyZBGOQTCBNNXWSZ-UHFFFAOYSA-N
MW414.63 g/mol
LogP6.71
Rot. Bonds22

About 2-hydroxy-2-icosylbutanedioic acid

2-hydroxy-2-icosylbutanedioic acid (PubChem CID 18762279) has the molecular formula C24H46O5 and a molecular weight of 414.63 g/mol. Its IUPAC name is 2-hydroxy-2-icosylbutanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-icosylbutanedioic acid
PubChem CID18762279
Molecular FormulaC24H46O5
Molecular Weight414.63 g/mol
Exact Mass414.33
IUPAC Name2-hydroxy-2-icosylbutanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29,23(27)28)21-22(25)26/h29H,2-21H2,1H3,(H,25,26)(H,27,28)
InChIKeyZBGOQTCBNNXWSZ-UHFFFAOYSA-N
XLogP6.71
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-hydroxy-2-pentyloctanoic acid
CID 18462834
2-hydroxy-2-pentylheptanoic acid
CID 18462857
2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
2-ethyl-2-hydroxyoctadecanoic acid
CID 23182335
2-hydroxypropane-1,2,3-tricarboxylic acid;octane;zinc
CID 175369436
2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid
CID 121437405
dipotassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetracosan-1-ol
CID 175149291
N,N-dimethylhexadecan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 88686314
2-hydroxy-2-(2-nitrosooxy-2-oxoethyl)decanoic acid
CID 174406398
2,2-di(pentadecyl)butanedioic acid
CID 88541002
2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
CID 87241383

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-icosylbutanedioic acid?
The IUPAC name of 2-hydroxy-2-icosylbutanedioic acid (CID 18762279) is 2-hydroxy-2-icosylbutanedioic acid.
What is the SMILES notation for 2-hydroxy-2-icosylbutanedioic acid?
The canonical SMILES for 2-hydroxy-2-icosylbutanedioic acid is CCCCCCCCCCCCCCCCCCCCC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-icosylbutanedioic acid?
The InChIKey is ZBGOQTCBNNXWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29,23(27)28)21-22(25)26/h29H,2-21H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-hydroxy-2-icosylbutanedioic acid?
2-hydroxy-2-icosylbutanedioic acid has a molecular weight of 414.63 g/mol, XLogP of 6.71, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-icosylbutanedioic acid is sourced from PubChem (CID 18762279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).