2,3-dihydroxy-2,3-dioctadecylbutanedioic acid

C40H78O6 — CID 87193003

IUPAC2,3-dihydroxy-2,3-dioctadecylbutanedioic acid
SMILESCCCCCCCCCCCCCCCCCCC(O)(C(=O)O)C(O)(CCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C40H78O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(45,37(41)42)40(46,38(43)44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46H,3-36H2,1-2H3,(H,41,42)(H,43,44)
InChIKeySBBLGUTVLYZMDS-UHFFFAOYSA-N
MW655.06 g/mol
LogP11.92
Rot. Bonds37

About 2,3-dihydroxy-2,3-dioctadecylbutanedioic acid

2,3-dihydroxy-2,3-dioctadecylbutanedioic acid (PubChem CID 87193003) has the molecular formula C40H78O6 and a molecular weight of 655.06 g/mol. Its IUPAC name is 2,3-dihydroxy-2,3-dioctadecylbutanedioic acid.

Molecular Properties

Compound Name2,3-dihydroxy-2,3-dioctadecylbutanedioic acid
PubChem CID87193003
Molecular FormulaC40H78O6
Molecular Weight655.06 g/mol
Exact Mass654.58
IUPAC Name2,3-dihydroxy-2,3-dioctadecylbutanedioic acid
SMILESCCCCCCCCCCCCCCCCCCC(O)(C(=O)O)C(O)(CCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C40H78O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(45,37(41)42)40(46,38(43)44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46H,3-36H2,1-2H3,(H,41,42)(H,43,44)
InChIKeySBBLGUTVLYZMDS-UHFFFAOYSA-N
XLogP11.92
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.06
LogP ≤ 511.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihexyl-2,3-dihydroxybutanedioic acid
CID 18506288
2-hexyl-2,3-dihydroxy-3-methylbutanedioic acid
CID 177472365
(2S)-2-hydroxy-2-(trifluoromethyl)heptanoic acid
CID 139819662
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-hydroxy-2-pentyloctanoic acid
CID 18462834
2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
CID 87241383
2,2-dihydroxyoctadecanoic acid;zinc
CID 159899986
2-hydroxy-2-pentylheptanoic acid
CID 18462857
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-2,3-dioctadecylbutanedioic acid?
The IUPAC name of 2,3-dihydroxy-2,3-dioctadecylbutanedioic acid (CID 87193003) is 2,3-dihydroxy-2,3-dioctadecylbutanedioic acid.
What is the SMILES notation for 2,3-dihydroxy-2,3-dioctadecylbutanedioic acid?
The canonical SMILES for 2,3-dihydroxy-2,3-dioctadecylbutanedioic acid is CCCCCCCCCCCCCCCCCCC(O)(C(=O)O)C(O)(CCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2,3-dihydroxy-2,3-dioctadecylbutanedioic acid?
The InChIKey is SBBLGUTVLYZMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(45,37(41)42)40(46,38(43)44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46H,3-36H2,1-2H3,(H,41,42)(H,43,44).
What are the key properties of 2,3-dihydroxy-2,3-dioctadecylbutanedioic acid?
2,3-dihydroxy-2,3-dioctadecylbutanedioic acid has a molecular weight of 655.06 g/mol, XLogP of 11.92, 37 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-2,3-dioctadecylbutanedioic acid is sourced from PubChem (CID 87193003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).