2-ethyl-2-pentylperoxy-3-propyloctanoic acid

C18H36O4 — CID 151664647

IUPAC2-ethyl-2-pentylperoxy-3-propyloctanoic acid
SMILESCCCCCOOC(CC)(C(=O)O)C(CCC)CCCCC
InChIInChI=1S/C18H36O4/c1-5-9-11-14-16(13-7-3)18(8-4,17(19)20)22-21-15-12-10-6-2/h16H,5-15H2,1-4H3,(H,19,20)
InChIKeyQXGHHBHAVLERDY-UHFFFAOYSA-N
MW316.48 g/mol
LogP5.35
Rot. Bonds15

About 2-ethyl-2-pentylperoxy-3-propyloctanoic acid

2-ethyl-2-pentylperoxy-3-propyloctanoic acid (PubChem CID 151664647) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is 2-ethyl-2-pentylperoxy-3-propyloctanoic acid.

Molecular Properties

Compound Name2-ethyl-2-pentylperoxy-3-propyloctanoic acid
PubChem CID151664647
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name2-ethyl-2-pentylperoxy-3-propyloctanoic acid
SMILESCCCCCOOC(CC)(C(=O)O)C(CCC)CCCCC
InChIInChI=1S/C18H36O4/c1-5-9-11-14-16(13-7-3)18(8-4,17(19)20)22-21-15-12-10-6-2/h16H,5-15H2,1-4H3,(H,19,20)
InChIKeyQXGHHBHAVLERDY-UHFFFAOYSA-N
XLogP5.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.35
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-ethyl-1-fluoroperoxy-1-pentylperoxyhexyl) hydrogen carbonate
CID 87772834
2-butyl-2-dodecan-5-ylpropanedioic acid
CID 156789109
azane;3-decyl-2,2-dimethyltridecanoic acid
CID 175058079
silyl 2,2-diheptyl-3-propyldecanoate
CID 123286365
(2-carboxy-3-decyltetradecan-2-yl)-trimethylazanium
CID 122612624
(2-carboxy-3-undecylhenicosan-2-yl)-trimethylazanium
CID 122611275
2-fluoro-3-octyl-2-undecyltetradecanoic acid
CID 175533993
11-butylperoxy-2-propylundecanoic acid
CID 90203586
decyl 3-(2-methylbutan-2-yl)dodecanoate
CID 169107537
2-heptyl-2-methylsilyl-3-propyldecanoic acid
CID 151441556
2-ethylsilyl-2-heptyl-3-propyldecanoic acid
CID 150745199
3,3-bis(2-methoxyethoxy)-4-propyldodecane
CID 151863987

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-pentylperoxy-3-propyloctanoic acid?
The IUPAC name of 2-ethyl-2-pentylperoxy-3-propyloctanoic acid (CID 151664647) is 2-ethyl-2-pentylperoxy-3-propyloctanoic acid.
What is the SMILES notation for 2-ethyl-2-pentylperoxy-3-propyloctanoic acid?
The canonical SMILES for 2-ethyl-2-pentylperoxy-3-propyloctanoic acid is CCCCCOOC(CC)(C(=O)O)C(CCC)CCCCC.
What is the InChIKey of 2-ethyl-2-pentylperoxy-3-propyloctanoic acid?
The InChIKey is QXGHHBHAVLERDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4/c1-5-9-11-14-16(13-7-3)18(8-4,17(19)20)22-21-15-12-10-6-2/h16H,5-15H2,1-4H3,(H,19,20).
What are the key properties of 2-ethyl-2-pentylperoxy-3-propyloctanoic acid?
2-ethyl-2-pentylperoxy-3-propyloctanoic acid has a molecular weight of 316.48 g/mol, XLogP of 5.35, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-pentylperoxy-3-propyloctanoic acid is sourced from PubChem (CID 151664647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).