4-propylperoxybutyl acetate

C9H18O4 — CID 151563816

IUPAC4-propylperoxybutyl acetate
SMILESCCCOOCCCCOC(C)=O
InChIInChI=1S/C9H18O4/c1-3-6-12-13-8-5-4-7-11-9(2)10/h3-8H2,1-2H3
InChIKeyQCZUZNTXZQAQOS-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.69
Rot. Bonds8

About 4-propylperoxybutyl acetate

4-propylperoxybutyl acetate (PubChem CID 151563816) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 4-propylperoxybutyl acetate.

Molecular Properties

Compound Name4-propylperoxybutyl acetate
PubChem CID151563816
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name4-propylperoxybutyl acetate
SMILESCCCOOCCCCOC(C)=O
InChIInChI=1S/C9H18O4/c1-3-6-12-13-8-5-4-7-11-9(2)10/h3-8H2,1-2H3
InChIKeyQCZUZNTXZQAQOS-UHFFFAOYSA-N
XLogP1.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

11-acetyloxyundecyl acetate
CID 87784419
magnesium;hydride;pentyl acetate
CID 174803356
azane;tetradecyl acetate
CID 87432458
alumane;hexyl acetate
CID 174832794
CID 162323537
CID 162323537
CID 159701402
CID 159701402
CID 159328585
CID 159328585
CID 87429945
CID 87429945
propyl acetate;hydrate
CID 122690555
magnesium;hydride;nonyl acetate
CID 174803218
ethanol;hexadecyl acetate
CID 87919670
ethene;nonyl acetate
CID 170451195

Frequently Asked Questions

What is the IUPAC name of 4-propylperoxybutyl acetate?
The IUPAC name of 4-propylperoxybutyl acetate (CID 151563816) is 4-propylperoxybutyl acetate.
What is the SMILES notation for 4-propylperoxybutyl acetate?
The canonical SMILES for 4-propylperoxybutyl acetate is CCCOOCCCCOC(C)=O.
What is the InChIKey of 4-propylperoxybutyl acetate?
The InChIKey is QCZUZNTXZQAQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-3-6-12-13-8-5-4-7-11-9(2)10/h3-8H2,1-2H3.
What are the key properties of 4-propylperoxybutyl acetate?
4-propylperoxybutyl acetate has a molecular weight of 190.24 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylperoxybutyl acetate is sourced from PubChem (CID 151563816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).