[(E)-3-hydroperoxyprop-1-enyl] acetate

C5H8O4 — CID 23268909

IUPAC[(E)-3-hydroperoxyprop-1-enyl] acetate
SMILESCC(=O)O/C=C/COO
InChIInChI=1S/C5H8O4/c1-5(6)8-3-2-4-9-7/h2-3,7H,4H2,1H3/b3-2+
InChIKeyUEUAABSOLFBKKQ-NSCUHMNNSA-N
MW132.11 g/mol
LogP0.55
Rot. Bonds3

About [(E)-3-hydroperoxyprop-1-enyl] acetate

[(E)-3-hydroperoxyprop-1-enyl] acetate (PubChem CID 23268909) has the molecular formula C5H8O4 and a molecular weight of 132.11 g/mol. Its IUPAC name is [(E)-3-hydroperoxyprop-1-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-hydroperoxyprop-1-enyl] acetate
PubChem CID23268909
Molecular FormulaC5H8O4
Molecular Weight132.11 g/mol
Exact Mass132.04
IUPAC Name[(E)-3-hydroperoxyprop-1-enyl] acetate
SMILESCC(=O)O/C=C/COO
InChIInChI=1S/C5H8O4/c1-5(6)8-3-2-4-9-7/h2-3,7H,4H2,1H3/b3-2+
InChIKeyUEUAABSOLFBKKQ-NSCUHMNNSA-N
XLogP0.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.11
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

but-1-enyl acetate;hydrofluoride
CID 172761898
3-methylsulfanylprop-1-enyl acetate
CID 54439354
3-[[2-(3-acetyloxyprop-2-enylamino)-2-oxoacetyl]amino]prop-1-enyl acetate
CID 173335411
[(E)-4,4,4-trifluorobut-1-enyl] acetate
CID 87908862
[(E)-hexadec-1-enyl] acetate
CID 5376351
[(E)-prop-1-enyl] acetate
CID 637917
(4-ethyl-4-methylhex-1-enyl) acetate
CID 175199082
nona-1,6-dienyl acetate
CID 91219371
[(1E)-octa-1,7-dienyl] acetate
CID 15724665
[(1E,8Z)-tetradeca-1,8-dienyl] acetate
CID 11708627
[(1Z,9Z)-hexadeca-1,9-dienyl] acetate
CID 175213059
[(9Z)-dodeca-1,9-dienyl] acetate
CID 88595728

Frequently Asked Questions

What is the IUPAC name of [(E)-3-hydroperoxyprop-1-enyl] acetate?
The IUPAC name of [(E)-3-hydroperoxyprop-1-enyl] acetate (CID 23268909) is [(E)-3-hydroperoxyprop-1-enyl] acetate.
What is the SMILES notation for [(E)-3-hydroperoxyprop-1-enyl] acetate?
The canonical SMILES for [(E)-3-hydroperoxyprop-1-enyl] acetate is CC(=O)O/C=C/COO.
What is the InChIKey of [(E)-3-hydroperoxyprop-1-enyl] acetate?
The InChIKey is UEUAABSOLFBKKQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H8O4/c1-5(6)8-3-2-4-9-7/h2-3,7H,4H2,1H3/b3-2+.
What are the key properties of [(E)-3-hydroperoxyprop-1-enyl] acetate?
[(E)-3-hydroperoxyprop-1-enyl] acetate has a molecular weight of 132.11 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-hydroperoxyprop-1-enyl] acetate is sourced from PubChem (CID 23268909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).