13,13-dibutyl-1-(trioxidanyl)heptadecane

C25H52O3 — CID 140639980

IUPAC13,13-dibutyl-1-(trioxidanyl)heptadecane
SMILESCCCCC(CCCC)(CCCC)CCCCCCCCCCCCOOO
InChIInChI=1S/C25H52O3/c1-4-7-20-25(21-8-5-2,22-9-6-3)23-18-16-14-12-10-11-13-15-17-19-24-27-28-26/h26H,4-24H2,1-3H3
InChIKeyGMZBKXMLWTYDPI-UHFFFAOYSA-N
MW400.69 g/mol
LogP9.26
Rot. Bonds23

About 13,13-dibutyl-1-(trioxidanyl)heptadecane

13,13-dibutyl-1-(trioxidanyl)heptadecane (PubChem CID 140639980) has the molecular formula C25H52O3 and a molecular weight of 400.69 g/mol. Its IUPAC name is 13,13-dibutyl-1-(trioxidanyl)heptadecane.

Molecular Properties

Compound Name13,13-dibutyl-1-(trioxidanyl)heptadecane
PubChem CID140639980
Molecular FormulaC25H52O3
Molecular Weight400.69 g/mol
Exact Mass400.39
IUPAC Name13,13-dibutyl-1-(trioxidanyl)heptadecane
SMILESCCCCC(CCCC)(CCCC)CCCCCCCCCCCCOOO
InChIInChI=1S/C25H52O3/c1-4-7-20-25(21-8-5-2,22-9-6-3)23-18-16-14-12-10-11-13-15-17-19-24-27-28-26/h26H,4-24H2,1-3H3
InChIKeyGMZBKXMLWTYDPI-UHFFFAOYSA-N
XLogP9.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

10,10-diethyl-1-(trioxidanyl)dodecane
CID 140733466
1-(trioxidanyl)tetradecane
CID 90111770
10,10-dibutylicosane
CID 151498539
1,9-bis(trioxidanyl)nonane
CID 175757644
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
6,6-dipentylpentadecane
CID 152650171
9,9-dioctyloctadecane
CID 19690418
8-hexyl-8-pentylhexadecane
CID 521602
4,4-dibutyldodecan-1-ol
CID 87374441
6,6-dipentylundecane
CID 19690398
1-(5,5-diethylheptylperoxy)-5,5-diethylheptane
CID 57309065
5,5-dibutylhexadecane;phosphoric acid
CID 175353536

Frequently Asked Questions

What is the IUPAC name of 13,13-dibutyl-1-(trioxidanyl)heptadecane?
The IUPAC name of 13,13-dibutyl-1-(trioxidanyl)heptadecane (CID 140639980) is 13,13-dibutyl-1-(trioxidanyl)heptadecane.
What is the SMILES notation for 13,13-dibutyl-1-(trioxidanyl)heptadecane?
The canonical SMILES for 13,13-dibutyl-1-(trioxidanyl)heptadecane is CCCCC(CCCC)(CCCC)CCCCCCCCCCCCOOO.
What is the InChIKey of 13,13-dibutyl-1-(trioxidanyl)heptadecane?
The InChIKey is GMZBKXMLWTYDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O3/c1-4-7-20-25(21-8-5-2,22-9-6-3)23-18-16-14-12-10-11-13-15-17-19-24-27-28-26/h26H,4-24H2,1-3H3.
What are the key properties of 13,13-dibutyl-1-(trioxidanyl)heptadecane?
13,13-dibutyl-1-(trioxidanyl)heptadecane has a molecular weight of 400.69 g/mol, XLogP of 9.26, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dibutyl-1-(trioxidanyl)heptadecane is sourced from PubChem (CID 140639980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).