4,4-bis(3-methyloctan-3-ylperoxy)pentanoic acid

C23H46O6 — CID 175700520

IUPAC4,4-bis(3-methyloctan-3-ylperoxy)pentanoic acid
SMILESCCCCCC(C)(CC)OOC(C)(CCC(=O)O)OOC(C)(CC)CCCCC
InChIInChI=1S/C23H46O6/c1-8-12-14-17-21(5,10-3)26-28-23(7,19-16-20(24)25)29-27-22(6,11-4)18-15-13-9-2/h8-19H2,1-7H3,(H,24,25)
InChIKeyVJENRVAKIRXOMV-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.96
Rot. Bonds19

About 4,4-bis(3-methyloctan-3-ylperoxy)pentanoic acid

4,4-bis(3-methyloctan-3-ylperoxy)pentanoic acid (PubChem CID 175700520) has the molecular formula C23H46O6 and a molecular weight of 418.62 g/mol. Its IUPAC name is 4,4-bis(3-methyloctan-3-ylperoxy)pentanoic acid.

Molecular Properties

Compound Name4,4-bis(3-methyloctan-3-ylperoxy)pentanoic acid
PubChem CID175700520
Molecular FormulaC23H46O6
Molecular Weight418.62 g/mol
Exact Mass418.33
IUPAC Name4,4-bis(3-methyloctan-3-ylperoxy)pentanoic acid
SMILESCCCCCC(C)(CC)OOC(C)(CCC(=O)O)OOC(C)(CC)CCCCC
InChIInChI=1S/C23H46O6/c1-8-12-14-17-21(5,10-3)26-28-23(7,19-16-20(24)25)29-27-22(6,11-4)18-15-13-9-2/h8-19H2,1-7H3,(H,24,25)
InChIKeyVJENRVAKIRXOMV-UHFFFAOYSA-N
XLogP6.96
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tridecane-1,3,3-tricarboxylic acid
CID 154094669
nonadecane-1,3,3-tricarboxylic acid
CID 19100519
4-butyl-4-methylundecanoic acid
CID 134441249
4,4-bis[(2-methylpropan-2-yl)oxy]nonanoic acid
CID 87962949
2-tert-butylperoxy-2-methylpropane;decanoic acid
CID 159975474
2,2-di(docosyl)pentanedioic acid
CID 88540847
7-hydroxy-7-methyldodecanoic acid
CID 21420590
2,2-di(undecyl)pentanedioic acid
CID 88541236
4,4-diaminododecanoic acid
CID 175505088
4-(2-amino-2-methylpropoxy)-4-methylhexanoic acid
CID 88969016
3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane
CID 141329279
hexanoic acid;2-methylpropan-2-ol
CID 161308342

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(3-methyloctan-3-ylperoxy)pentanoic acid?
The IUPAC name of 4,4-bis(3-methyloctan-3-ylperoxy)pentanoic acid (CID 175700520) is 4,4-bis(3-methyloctan-3-ylperoxy)pentanoic acid.
What is the SMILES notation for 4,4-bis(3-methyloctan-3-ylperoxy)pentanoic acid?
The canonical SMILES for 4,4-bis(3-methyloctan-3-ylperoxy)pentanoic acid is CCCCCC(C)(CC)OOC(C)(CCC(=O)O)OOC(C)(CC)CCCCC.
What is the InChIKey of 4,4-bis(3-methyloctan-3-ylperoxy)pentanoic acid?
The InChIKey is VJENRVAKIRXOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O6/c1-8-12-14-17-21(5,10-3)26-28-23(7,19-16-20(24)25)29-27-22(6,11-4)18-15-13-9-2/h8-19H2,1-7H3,(H,24,25).
What are the key properties of 4,4-bis(3-methyloctan-3-ylperoxy)pentanoic acid?
4,4-bis(3-methyloctan-3-ylperoxy)pentanoic acid has a molecular weight of 418.62 g/mol, XLogP of 6.96, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(3-methyloctan-3-ylperoxy)pentanoic acid is sourced from PubChem (CID 175700520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).