6,13-bis(tert-butylperoxy)-4-methyltridecanoic acid

C22H44O6 — CID 174996100

IUPAC6,13-bis(tert-butylperoxy)-4-methyltridecanoic acid
SMILESCC(CCC(=O)O)CC(CCCCCCCOOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C22H44O6/c1-18(14-15-20(23)24)17-19(26-28-22(5,6)7)13-11-9-8-10-12-16-25-27-21(2,3)4/h18-19H,8-17H2,1-7H3,(H,23,24)
InChIKeyXJXCSDDKTLUTEM-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.08
Rot. Bonds16

About 6,13-bis(tert-butylperoxy)-4-methyltridecanoic acid

6,13-bis(tert-butylperoxy)-4-methyltridecanoic acid (PubChem CID 174996100) has the molecular formula C22H44O6 and a molecular weight of 404.59 g/mol. Its IUPAC name is 6,13-bis(tert-butylperoxy)-4-methyltridecanoic acid.

Molecular Properties

Compound Name6,13-bis(tert-butylperoxy)-4-methyltridecanoic acid
PubChem CID174996100
Molecular FormulaC22H44O6
Molecular Weight404.59 g/mol
Exact Mass404.31
IUPAC Name6,13-bis(tert-butylperoxy)-4-methyltridecanoic acid
SMILESCC(CCC(=O)O)CC(CCCCCCCOOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C22H44O6/c1-18(14-15-20(23)24)17-19(26-28-22(5,6)7)13-11-9-8-10-12-16-25-27-21(2,3)4/h18-19H,8-17H2,1-7H3,(H,23,24)
InChIKeyXJXCSDDKTLUTEM-UHFFFAOYSA-N
XLogP6.08
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 8-tert-butylperoxy-2,4-dimethyloctanoate
CID 14913982
6-(5-carboxy-3-methylpentoxy)-4-methylhexanoic acid
CID 87319600
4-(12-tert-butylperoxydodecoxy)-4-oxobut-2-enoic acid
CID 54273255
4-methylhexadecanedioic acid;dihydrochloride
CID 89463142
3-(8-methylnonoxy)propanoic acid
CID 21270829
1-tert-butylperoxy-4-methylpentane
CID 154132694
4-(11-hexanoyloxy-9-methylheptadecoxy)-4-oxobutanoic acid
CID 155153463
4-methyltetradecanoic acid
CID 23454322
(2R,4S)-2,4-dimethylheptanedioic acid
CID 177439281
4,8,12-trimethylnonadecanoic acid
CID 141295751
8-tert-butylperoxyoctyl octanoate
CID 151668949
19-methylheptatriacontanedioic acid
CID 141009772

Frequently Asked Questions

What is the IUPAC name of 6,13-bis(tert-butylperoxy)-4-methyltridecanoic acid?
The IUPAC name of 6,13-bis(tert-butylperoxy)-4-methyltridecanoic acid (CID 174996100) is 6,13-bis(tert-butylperoxy)-4-methyltridecanoic acid.
What is the SMILES notation for 6,13-bis(tert-butylperoxy)-4-methyltridecanoic acid?
The canonical SMILES for 6,13-bis(tert-butylperoxy)-4-methyltridecanoic acid is CC(CCC(=O)O)CC(CCCCCCCOOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of 6,13-bis(tert-butylperoxy)-4-methyltridecanoic acid?
The InChIKey is XJXCSDDKTLUTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O6/c1-18(14-15-20(23)24)17-19(26-28-22(5,6)7)13-11-9-8-10-12-16-25-27-21(2,3)4/h18-19H,8-17H2,1-7H3,(H,23,24).
What are the key properties of 6,13-bis(tert-butylperoxy)-4-methyltridecanoic acid?
6,13-bis(tert-butylperoxy)-4-methyltridecanoic acid has a molecular weight of 404.59 g/mol, XLogP of 6.08, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(tert-butylperoxy)-4-methyltridecanoic acid is sourced from PubChem (CID 174996100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).