2-propyl-9-[8-(propylperoxymethylperoxy)octyl]decanedioic acid

C25H48O8 — CID 21014859

IUPAC2-propyl-9-[8-(propylperoxymethylperoxy)octyl]decanedioic acid
SMILESCCCOOCOOCCCCCCCCC(CCCCCCC(CCC)C(=O)O)C(=O)O
InChIInChI=1S/C25H48O8/c1-3-15-22(24(26)27)16-12-8-9-13-18-23(25(28)29)17-11-7-5-6-10-14-20-31-33-21-32-30-19-4-2/h22-23H,3-21H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyWQJQFGNLPBPREE-UHFFFAOYSA-N
MW476.65 g/mol
LogP6.52
Rot. Bonds26

About 2-propyl-9-[8-(propylperoxymethylperoxy)octyl]decanedioic acid

2-propyl-9-[8-(propylperoxymethylperoxy)octyl]decanedioic acid (PubChem CID 21014859) has the molecular formula C25H48O8 and a molecular weight of 476.65 g/mol. Its IUPAC name is 2-propyl-9-[8-(propylperoxymethylperoxy)octyl]decanedioic acid.

Molecular Properties

Compound Name2-propyl-9-[8-(propylperoxymethylperoxy)octyl]decanedioic acid
PubChem CID21014859
Molecular FormulaC25H48O8
Molecular Weight476.65 g/mol
Exact Mass476.33
IUPAC Name2-propyl-9-[8-(propylperoxymethylperoxy)octyl]decanedioic acid
SMILESCCCOOCOOCCCCCCCCC(CCCCCCC(CCC)C(=O)O)C(=O)O
InChIInChI=1S/C25H48O8/c1-3-15-22(24(26)27)16-12-8-9-13-18-23(25(28)29)17-11-7-5-6-10-14-20-31-33-21-32-30-19-4-2/h22-23H,3-21H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyWQJQFGNLPBPREE-UHFFFAOYSA-N
XLogP6.52
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

11-butylperoxy-2-propylundecanoic acid
CID 90203586
2-propylhexadecanoic acid
CID 10040360
2-propylheptadecanoic acid
CID 22251985
(2S)-2-heptyldecanoic acid
CID 171991627
2-hexylnonanoic acid
CID 18521424
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625

Frequently Asked Questions

What is the IUPAC name of 2-propyl-9-[8-(propylperoxymethylperoxy)octyl]decanedioic acid?
The IUPAC name of 2-propyl-9-[8-(propylperoxymethylperoxy)octyl]decanedioic acid (CID 21014859) is 2-propyl-9-[8-(propylperoxymethylperoxy)octyl]decanedioic acid.
What is the SMILES notation for 2-propyl-9-[8-(propylperoxymethylperoxy)octyl]decanedioic acid?
The canonical SMILES for 2-propyl-9-[8-(propylperoxymethylperoxy)octyl]decanedioic acid is CCCOOCOOCCCCCCCCC(CCCCCCC(CCC)C(=O)O)C(=O)O.
What is the InChIKey of 2-propyl-9-[8-(propylperoxymethylperoxy)octyl]decanedioic acid?
The InChIKey is WQJQFGNLPBPREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O8/c1-3-15-22(24(26)27)16-12-8-9-13-18-23(25(28)29)17-11-7-5-6-10-14-20-31-33-21-32-30-19-4-2/h22-23H,3-21H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2-propyl-9-[8-(propylperoxymethylperoxy)octyl]decanedioic acid?
2-propyl-9-[8-(propylperoxymethylperoxy)octyl]decanedioic acid has a molecular weight of 476.65 g/mol, XLogP of 6.52, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-9-[8-(propylperoxymethylperoxy)octyl]decanedioic acid is sourced from PubChem (CID 21014859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).