7,7-dimethyl-2-(2,4,4-trimethylpentylperoxy)octanoic acid

C18H36O4 — CID 54030573

IUPAC7,7-dimethyl-2-(2,4,4-trimethylpentylperoxy)octanoic acid
SMILESCC(COOC(CCCCC(C)(C)C)C(=O)O)CC(C)(C)C
InChIInChI=1S/C18H36O4/c1-14(12-18(5,6)7)13-21-22-15(16(19)20)10-8-9-11-17(2,3)4/h14-15H,8-13H2,1-7H3,(H,19,20)
InChIKeyLFHDOPLTXADJSH-UHFFFAOYSA-N
MW316.48 g/mol
LogP5.07
Rot. Bonds10

About 7,7-dimethyl-2-(2,4,4-trimethylpentylperoxy)octanoic acid

7,7-dimethyl-2-(2,4,4-trimethylpentylperoxy)octanoic acid (PubChem CID 54030573) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is 7,7-dimethyl-2-(2,4,4-trimethylpentylperoxy)octanoic acid.

Molecular Properties

Compound Name7,7-dimethyl-2-(2,4,4-trimethylpentylperoxy)octanoic acid
PubChem CID54030573
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name7,7-dimethyl-2-(2,4,4-trimethylpentylperoxy)octanoic acid
SMILESCC(COOC(CCCCC(C)(C)C)C(=O)O)CC(C)(C)C
InChIInChI=1S/C18H36O4/c1-14(12-18(5,6)7)13-21-22-15(16(19)20)10-8-9-11-17(2,3)4/h14-15H,8-13H2,1-7H3,(H,19,20)
InChIKeyLFHDOPLTXADJSH-UHFFFAOYSA-N
XLogP5.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.07
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

7,7-dimethyl-2-(2-methylpentan-2-ylperoxy)octanoic acid
CID 18381158
2,9,9-trimethyldecanoic acid
CID 142774628
2,2,4,8,10,10-hexamethylundecane
CID 54023173
acetic acid;5,7,7-trimethyloctanoic acid
CID 162192888
7,7-dimethyl-2-(2-phenylpropan-2-yloxy)octanoic acid
CID 151442493
methyl 3,20,20-trimethylhenicosanoate
CID 568121
7,7-dimethyloctanoic acid;5-(4-hydroxy-2-methylpentyl)peroxy-4-methylpentan-2-ol
CID 175557981
2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate
CID 141390199
2,2,7,13-tetramethyltetradecane
CID 164934007
2,2,4-trimethylundecane
CID 57127021
2,2,7-trimethylundecane
CID 57491501
2,2,4-trimethyltetradecane
CID 19913540

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(2,4,4-trimethylpentylperoxy)octanoic acid?
The IUPAC name of 7,7-dimethyl-2-(2,4,4-trimethylpentylperoxy)octanoic acid (CID 54030573) is 7,7-dimethyl-2-(2,4,4-trimethylpentylperoxy)octanoic acid.
What is the SMILES notation for 7,7-dimethyl-2-(2,4,4-trimethylpentylperoxy)octanoic acid?
The canonical SMILES for 7,7-dimethyl-2-(2,4,4-trimethylpentylperoxy)octanoic acid is CC(COOC(CCCCC(C)(C)C)C(=O)O)CC(C)(C)C.
What is the InChIKey of 7,7-dimethyl-2-(2,4,4-trimethylpentylperoxy)octanoic acid?
The InChIKey is LFHDOPLTXADJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4/c1-14(12-18(5,6)7)13-21-22-15(16(19)20)10-8-9-11-17(2,3)4/h14-15H,8-13H2,1-7H3,(H,19,20).
What are the key properties of 7,7-dimethyl-2-(2,4,4-trimethylpentylperoxy)octanoic acid?
7,7-dimethyl-2-(2,4,4-trimethylpentylperoxy)octanoic acid has a molecular weight of 316.48 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(2,4,4-trimethylpentylperoxy)octanoic acid is sourced from PubChem (CID 54030573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).