hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid

C24H50O9 — CID 174464487

IUPAChexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OO.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C18H36O3.C6H14O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)21-20;7-1-3(9)5(11)6(12)4(10)2-8/h20H,2-17H2,1H3;3-12H,1-2H2
InChIKeyHCESFTGUJASWEM-UHFFFAOYSA-N
MW482.66 g/mol
LogP2.68
Rot. Bonds21

About hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid

hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid (PubChem CID 174464487) has the molecular formula C24H50O9 and a molecular weight of 482.66 g/mol. Its IUPAC name is hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid.

Molecular Properties

Compound Namehexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid
PubChem CID174464487
Molecular FormulaC24H50O9
Molecular Weight482.66 g/mol
Exact Mass482.35
IUPAC Namehexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OO.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C18H36O3.C6H14O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)21-20;7-1-3(9)5(11)6(12)4(10)2-8/h20H,2-17H2,1H3;3-12H,1-2H2
InChIKeyHCESFTGUJASWEM-UHFFFAOYSA-N
XLogP2.68
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 52.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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'}

Analyze hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
tetradecaneperoxoic acid;titanium
CID 87908201
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
CID 122404058
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396
butaneperoxoic acid;octadecaneperoxoic acid
CID 175012796
lithium;hydride;octadecaneperoxoic acid
CID 173037900
sodium;dodecanoyl sulfate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 88653725
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 71547441

Frequently Asked Questions

What is the IUPAC name of hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid?
The IUPAC name of hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid (CID 174464487) is hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid.
What is the SMILES notation for hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid?
The canonical SMILES for hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid is CCCCCCCCCCCCCCCCCC(=O)OO.OCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid?
The InChIKey is HCESFTGUJASWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3.C6H14O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)21-20;7-1-3(9)5(11)6(12)4(10)2-8/h20H,2-17H2,1H3;3-12H,1-2H2.
What are the key properties of hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid?
hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid has a molecular weight of 482.66 g/mol, XLogP of 2.68, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid is sourced from PubChem (CID 174464487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).