4-[2-(1,2-dihydroxyheptadecan-4-ylperoxy)ethoxy]heptadecane-1,2-diol

C36H74O7 — CID 88608817

IUPAC4-[2-(1,2-dihydroxyheptadecan-4-ylperoxy)ethoxy]heptadecane-1,2-diol
SMILESCCCCCCCCCCCCCC(CC(O)CO)OCCOOC(CCCCCCCCCCCCC)CC(O)CO
InChIInChI=1S/C36H74O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(29-33(39)31-37)41-27-28-42-43-36(30-34(40)32-38)26-24-22-20-18-16-14-12-10-8-6-4-2/h33-40H,3-32H2,1-2H3
InChIKeyXUIWRHTXZXBHEH-UHFFFAOYSA-N
MW618.98 g/mol
LogP8.58
Rot. Bonds36

About 4-[2-(1,2-dihydroxyheptadecan-4-ylperoxy)ethoxy]heptadecane-1,2-diol

4-[2-(1,2-dihydroxyheptadecan-4-ylperoxy)ethoxy]heptadecane-1,2-diol (PubChem CID 88608817) has the molecular formula C36H74O7 and a molecular weight of 618.98 g/mol. Its IUPAC name is 4-[2-(1,2-dihydroxyheptadecan-4-ylperoxy)ethoxy]heptadecane-1,2-diol.

Molecular Properties

Compound Name4-[2-(1,2-dihydroxyheptadecan-4-ylperoxy)ethoxy]heptadecane-1,2-diol
PubChem CID88608817
Molecular FormulaC36H74O7
Molecular Weight618.98 g/mol
Exact Mass618.54
IUPAC Name4-[2-(1,2-dihydroxyheptadecan-4-ylperoxy)ethoxy]heptadecane-1,2-diol
SMILESCCCCCCCCCCCCCC(CC(O)CO)OCCOOC(CCCCCCCCCCCCC)CC(O)CO
InChIInChI=1S/C36H74O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(29-33(39)31-37)41-27-28-42-43-36(30-34(40)32-38)26-24-22-20-18-16-14-12-10-8-6-4-2/h33-40H,3-32H2,1-2H3
InChIKeyXUIWRHTXZXBHEH-UHFFFAOYSA-N
XLogP8.58
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.98
LogP ≤ 58.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

4-(1,2-dihydroxyhenicosan-4-yloxy)henicosane-1,2-diol
CID 20975334
11-tetradecoxytridecane-1,2-diol
CID 87328818
2-[2-(1-hydroxydecan-2-yloxy)ethoxy]decan-1-ol
CID 10022312
4-octan-3-yloxyhexane-1,2,6-triol
CID 138741119
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-tridecan-6-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 87268686
2-[2-[2-(2-decan-3-yloxyethoxy)ethoxy]ethoxy]ethanol
CID 176652980
3-hexadecan-6-yloxypropane-1,2-diol
CID 89303586
3-icosan-7-yloxypropane-1,2-diol
CID 22013131
2-dodecoxytridecan-1-ol
CID 23171962
2-tetradecoxydecan-1-ol
CID 155667265
4-ethyltridecane-1,2-diol
CID 174824955
2-[2-[2-[2-(2-nonan-4-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 172771806

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2-dihydroxyheptadecan-4-ylperoxy)ethoxy]heptadecane-1,2-diol?
The IUPAC name of 4-[2-(1,2-dihydroxyheptadecan-4-ylperoxy)ethoxy]heptadecane-1,2-diol (CID 88608817) is 4-[2-(1,2-dihydroxyheptadecan-4-ylperoxy)ethoxy]heptadecane-1,2-diol.
What is the SMILES notation for 4-[2-(1,2-dihydroxyheptadecan-4-ylperoxy)ethoxy]heptadecane-1,2-diol?
The canonical SMILES for 4-[2-(1,2-dihydroxyheptadecan-4-ylperoxy)ethoxy]heptadecane-1,2-diol is CCCCCCCCCCCCCC(CC(O)CO)OCCOOC(CCCCCCCCCCCCC)CC(O)CO.
What is the InChIKey of 4-[2-(1,2-dihydroxyheptadecan-4-ylperoxy)ethoxy]heptadecane-1,2-diol?
The InChIKey is XUIWRHTXZXBHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(29-33(39)31-37)41-27-28-42-43-36(30-34(40)32-38)26-24-22-20-18-16-14-12-10-8-6-4-2/h33-40H,3-32H2,1-2H3.
What are the key properties of 4-[2-(1,2-dihydroxyheptadecan-4-ylperoxy)ethoxy]heptadecane-1,2-diol?
4-[2-(1,2-dihydroxyheptadecan-4-ylperoxy)ethoxy]heptadecane-1,2-diol has a molecular weight of 618.98 g/mol, XLogP of 8.58, 36 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2-dihydroxyheptadecan-4-ylperoxy)ethoxy]heptadecane-1,2-diol is sourced from PubChem (CID 88608817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).