1-prop-1-enylperoxybutane

C7H14O2 — CID 161452621

IUPAC1-prop-1-enylperoxybutane
SMILESCC=COOCCCC
InChIInChI=1S/C7H14O2/c1-3-5-7-9-8-6-4-2/h4,6H,3,5,7H2,1-2H3
InChIKeyAJLUOYVMCHLXEI-UHFFFAOYSA-N
MW130.19 g/mol
LogP2.27
Rot. Bonds5

About 1-prop-1-enylperoxybutane

1-prop-1-enylperoxybutane (PubChem CID 161452621) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 1-prop-1-enylperoxybutane.

Molecular Properties

Compound Name1-prop-1-enylperoxybutane
PubChem CID161452621
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name1-prop-1-enylperoxybutane
SMILESCC=COOCCCC
InChIInChI=1S/C7H14O2/c1-3-5-7-9-8-6-4-2/h4,6H,3,5,7H2,1-2H3
InChIKeyAJLUOYVMCHLXEI-UHFFFAOYSA-N
XLogP2.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-prop-1-enylperoxybutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethylperoxyprop-1-ene
CID 76706351
1-butylperoxybutane
CID 159275797
phosphoric acid;1-prop-1-enoxyperoxyperoxyperoxyoctadecane
CID 173006830
phosphoric acid;1-prop-1-enoxyperoxyperoxyperoxytetradecane
CID 173006854
1-butylperoxybutane;hydrate
CID 158567350
1-butylperoxybutane;hydrogen peroxide
CID 162033267
1-[2-[(Z)-prop-1-enoxy]peroxyethoxy]propane
CID 59033734
1-prop-1-enoxydecane
CID 54116737
1-(1-prop-1-enoxyethoxy)butane
CID 173401624
1-butylperoxybutane;cyclooctane
CID 140991302
1-ethenylperoxyoctane
CID 71433457
dibutyl [(E)-prop-1-enyl] phosphate
CID 5372398

Frequently Asked Questions

What is the IUPAC name of 1-prop-1-enylperoxybutane?
The IUPAC name of 1-prop-1-enylperoxybutane (CID 161452621) is 1-prop-1-enylperoxybutane.
What is the SMILES notation for 1-prop-1-enylperoxybutane?
The canonical SMILES for 1-prop-1-enylperoxybutane is CC=COOCCCC.
What is the InChIKey of 1-prop-1-enylperoxybutane?
The InChIKey is AJLUOYVMCHLXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-3-5-7-9-8-6-4-2/h4,6H,3,5,7H2,1-2H3.
What are the key properties of 1-prop-1-enylperoxybutane?
1-prop-1-enylperoxybutane has a molecular weight of 130.19 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-1-enylperoxybutane is sourced from PubChem (CID 161452621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).