11-butylperoxy-2-propylundecanoic acid

C18H36O4 — CID 90203586

IUPAC11-butylperoxy-2-propylundecanoic acid
SMILESCCCCOOCCCCCCCCCC(CCC)C(=O)O
InChIInChI=1S/C18H36O4/c1-3-5-15-21-22-16-12-10-8-6-7-9-11-14-17(13-4-2)18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
InChIKeyYACBPZNEMZGDTP-UHFFFAOYSA-N
MW316.48 g/mol
LogP5.36
Rot. Bonds17

About 11-butylperoxy-2-propylundecanoic acid

11-butylperoxy-2-propylundecanoic acid (PubChem CID 90203586) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is 11-butylperoxy-2-propylundecanoic acid.

Molecular Properties

Compound Name11-butylperoxy-2-propylundecanoic acid
PubChem CID90203586
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name11-butylperoxy-2-propylundecanoic acid
SMILESCCCCOOCCCCCCCCCC(CCC)C(=O)O
InChIInChI=1S/C18H36O4/c1-3-5-15-21-22-16-12-10-8-6-7-9-11-14-17(13-4-2)18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
InChIKeyYACBPZNEMZGDTP-UHFFFAOYSA-N
XLogP5.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.36
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

2-propyl-9-[8-(propylperoxymethylperoxy)octyl]decanedioic acid
CID 21014859
2-propylhexadecanoic acid
CID 10040360
2-propylheptadecanoic acid
CID 22251985
(2S)-2-heptyldecanoic acid
CID 171991627
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
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

Frequently Asked Questions

What is the IUPAC name of 11-butylperoxy-2-propylundecanoic acid?
The IUPAC name of 11-butylperoxy-2-propylundecanoic acid (CID 90203586) is 11-butylperoxy-2-propylundecanoic acid.
What is the SMILES notation for 11-butylperoxy-2-propylundecanoic acid?
The canonical SMILES for 11-butylperoxy-2-propylundecanoic acid is CCCCOOCCCCCCCCCC(CCC)C(=O)O.
What is the InChIKey of 11-butylperoxy-2-propylundecanoic acid?
The InChIKey is YACBPZNEMZGDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4/c1-3-5-15-21-22-16-12-10-8-6-7-9-11-14-17(13-4-2)18(19)20/h17H,3-16H2,1-2H3,(H,19,20).
What are the key properties of 11-butylperoxy-2-propylundecanoic acid?
11-butylperoxy-2-propylundecanoic acid has a molecular weight of 316.48 g/mol, XLogP of 5.36, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butylperoxy-2-propylundecanoic acid is sourced from PubChem (CID 90203586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).