2-hydroxy-3-octadecylhexatriacontaneperoxoic acid

C54H108O4 — CID 175176726

IUPAC2-hydroxy-3-octadecylhexatriacontaneperoxoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C(O)C(=O)OO
InChIInChI=1S/C54H108O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-52(53(55)54(56)58-57)50-48-46-44-42-40-38-36-20-18-16-14-12-10-8-6-4-2/h52-53,55,57H,3-51H2,1-2H3
InChIKeyGYJLJNZAEONINU-UHFFFAOYSA-N
MW821.45 g/mol
LogP19.13
Rot. Bonds51

About 2-hydroxy-3-octadecylhexatriacontaneperoxoic acid

2-hydroxy-3-octadecylhexatriacontaneperoxoic acid (PubChem CID 175176726) has the molecular formula C54H108O4 and a molecular weight of 821.45 g/mol. Its IUPAC name is 2-hydroxy-3-octadecylhexatriacontaneperoxoic acid.

Molecular Properties

Compound Name2-hydroxy-3-octadecylhexatriacontaneperoxoic acid
PubChem CID175176726
Molecular FormulaC54H108O4
Molecular Weight821.45 g/mol
Exact Mass820.82
IUPAC Name2-hydroxy-3-octadecylhexatriacontaneperoxoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C(O)C(=O)OO
InChIInChI=1S/C54H108O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-52(53(55)54(56)58-57)50-48-46-44-42-40-38-36-20-18-16-14-12-10-8-6-4-2/h52-53,55,57H,3-51H2,1-2H3
InChIKeyGYJLJNZAEONINU-UHFFFAOYSA-N
XLogP19.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds51
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.45
LogP ≤ 519.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-propyldodecaneperoxoic acid
CID 23173793
2-(sulfanylmethyl)octadecaneperoxoic acid
CID 88848144
ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate
CID 87065698
2-octylbutanediperoxoic acid
CID 15919706
2-ethyltetradecane-1,1-diol
CID 123855382
2-methyl-3-tetradecylheptadecanoic acid
CID 176900342
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate
CID 57333842
methyl (2S,3R)-2,3-dihydroxydodecanoate
CID 11806949
methyl (2S,3R)-2,3-dihydroxyhexadecanoate
CID 101007980
hexadecyl 2-octan-3-ylhexadecanoate
CID 175358963

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-octadecylhexatriacontaneperoxoic acid?
The IUPAC name of 2-hydroxy-3-octadecylhexatriacontaneperoxoic acid (CID 175176726) is 2-hydroxy-3-octadecylhexatriacontaneperoxoic acid.
What is the SMILES notation for 2-hydroxy-3-octadecylhexatriacontaneperoxoic acid?
The canonical SMILES for 2-hydroxy-3-octadecylhexatriacontaneperoxoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C(O)C(=O)OO.
What is the InChIKey of 2-hydroxy-3-octadecylhexatriacontaneperoxoic acid?
The InChIKey is GYJLJNZAEONINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H108O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-52(53(55)54(56)58-57)50-48-46-44-42-40-38-36-20-18-16-14-12-10-8-6-4-2/h52-53,55,57H,3-51H2,1-2H3.
What are the key properties of 2-hydroxy-3-octadecylhexatriacontaneperoxoic acid?
2-hydroxy-3-octadecylhexatriacontaneperoxoic acid has a molecular weight of 821.45 g/mol, XLogP of 19.13, 51 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-octadecylhexatriacontaneperoxoic acid is sourced from PubChem (CID 175176726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).