3-(1-tert-butylperoxyethyl)heptanoic acid

C13H26O4 — CID 175380772

IUPAC3-(1-tert-butylperoxyethyl)heptanoic acid
SMILESCCCCC(CC(=O)O)C(C)OOC(C)(C)C
InChIInChI=1S/C13H26O4/c1-6-7-8-11(9-12(14)15)10(2)16-17-13(3,4)5/h10-11H,6-9H2,1-5H3,(H,14,15)
InChIKeyZWUACEAVZOWGHR-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.40
Rot. Bonds8

About 3-(1-tert-butylperoxyethyl)heptanoic acid

3-(1-tert-butylperoxyethyl)heptanoic acid (PubChem CID 175380772) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-(1-tert-butylperoxyethyl)heptanoic acid.

Molecular Properties

Compound Name3-(1-tert-butylperoxyethyl)heptanoic acid
PubChem CID175380772
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name3-(1-tert-butylperoxyethyl)heptanoic acid
SMILESCCCCC(CC(=O)O)C(C)OOC(C)(C)C
InChIInChI=1S/C13H26O4/c1-6-7-8-11(9-12(14)15)10(2)16-17-13(3,4)5/h10-11H,6-9H2,1-5H3,(H,14,15)
InChIKeyZWUACEAVZOWGHR-UHFFFAOYSA-N
XLogP3.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-methylpentan-2-ylperoxy)ethyl]hexyl hydrogen carbonate
CID 175051792
3,4-dibutyloctadecanoic acid
CID 91161686
4-methyl-3-tridecyloctadecanoic acid
CID 57002695
1,1-bis(tert-butylperoxy)-2-methylhexane
CID 22184035
(3R)-3-butyl-2-oxopentanedioic acid
CID 165416420
bis(2-butyl-3-tert-butylperoxydecyl) carbonate
CID 177369720
1-tert-butylperoxy-2-ethylhexan-1-olate
CID 18926739
2-[1-(2,3,3-trimethylpentan-2-ylperoxy)ethyl]hexanoic acid
CID 21258716
2-tert-butylperoxy-8-ethyldodecanoic acid
CID 151967277
3-propan-2-yloxycarbonylheptanoic acid
CID 139963365
3-ethyl-2-octadecylpentanedioic acid
CID 139935134
(3R)-3-(difluoromethyl)undecanoic acid
CID 11276405

Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butylperoxyethyl)heptanoic acid?
The IUPAC name of 3-(1-tert-butylperoxyethyl)heptanoic acid (CID 175380772) is 3-(1-tert-butylperoxyethyl)heptanoic acid.
What is the SMILES notation for 3-(1-tert-butylperoxyethyl)heptanoic acid?
The canonical SMILES for 3-(1-tert-butylperoxyethyl)heptanoic acid is CCCCC(CC(=O)O)C(C)OOC(C)(C)C.
What is the InChIKey of 3-(1-tert-butylperoxyethyl)heptanoic acid?
The InChIKey is ZWUACEAVZOWGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-6-7-8-11(9-12(14)15)10(2)16-17-13(3,4)5/h10-11H,6-9H2,1-5H3,(H,14,15).
What are the key properties of 3-(1-tert-butylperoxyethyl)heptanoic acid?
3-(1-tert-butylperoxyethyl)heptanoic acid has a molecular weight of 246.35 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butylperoxyethyl)heptanoic acid is sourced from PubChem (CID 175380772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).