2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane

C38H78O2 — CID 151128370

IUPAC2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane
SMILESCCCCCCCCCC(CCC(C)CC(C)(C)C)OOC(CCCCCCCCC)CCC(C)CC(C)(C)C
InChIInChI=1S/C38H78O2/c1-11-13-15-17-19-21-23-25-35(29-27-33(3)31-37(5,6)7)39-40-36(26-24-22-20-18-16-14-12-2)30-28-34(4)32-38(8,9)10/h33-36H,11-32H2,1-10H3
InChIKeyMTRFZMXTTQSHGM-UHFFFAOYSA-N
MW567.04 g/mol
LogP13.66
Rot. Bonds27

About 2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane

2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane (PubChem CID 151128370) has the molecular formula C38H78O2 and a molecular weight of 567.04 g/mol. Its IUPAC name is 2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane.

Molecular Properties

Compound Name2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane
PubChem CID151128370
Molecular FormulaC38H78O2
Molecular Weight567.04 g/mol
Exact Mass566.60
IUPAC Name2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane
SMILESCCCCCCCCCC(CCC(C)CC(C)(C)C)OOC(CCCCCCCCC)CCC(C)CC(C)(C)C
InChIInChI=1S/C38H78O2/c1-11-13-15-17-19-21-23-25-35(29-27-33(3)31-37(5,6)7)39-40-36(26-24-22-20-18-16-14-12-2)30-28-34(4)32-38(8,9)10/h33-36H,11-32H2,1-10H3
InChIKeyMTRFZMXTTQSHGM-UHFFFAOYSA-N
XLogP13.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.04
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2,2,4-trimethyltetradecane
CID 19913540
2,2,4-trimethylundecane
CID 57127021
hexane;2,2,4-trimethyloctane
CID 174278610
1-(3,5,5-trimethylhexoxy)undecane
CID 86724837
pentadecan-6-yl 3,5,5-trimethylhexanoate
CID 91716891
2,2-dimethyltridecan-4-yloxysilane
CID 175226380
pentadecan-4-yl 3,5,5-trimethylhexanoate
CID 91693527
tridecan-4-yl 3,5,5-trimethylhexanoate
CID 91693523
1-hexylsulfanyl-3,5,5-trimethylhexane
CID 19076993
2,2,4,4,6,8,8-heptamethylnonane;hexadecane
CID 162121886
pentacontane;2,2,4-trimethylpentane
CID 174882537
2,2,4-trimethylundecan-6-ol
CID 115784414

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane?
The IUPAC name of 2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane (CID 151128370) is 2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane.
What is the SMILES notation for 2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane?
The canonical SMILES for 2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane is CCCCCCCCCC(CCC(C)CC(C)(C)C)OOC(CCCCCCCCC)CCC(C)CC(C)(C)C.
What is the InChIKey of 2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane?
The InChIKey is MTRFZMXTTQSHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78O2/c1-11-13-15-17-19-21-23-25-35(29-27-33(3)31-37(5,6)7)39-40-36(26-24-22-20-18-16-14-12-2)30-28-34(4)32-38(8,9)10/h33-36H,11-32H2,1-10H3.
What are the key properties of 2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane?
2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane has a molecular weight of 567.04 g/mol, XLogP of 13.66, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane is sourced from PubChem (CID 151128370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).