4-methylperoxybut-3-en-2-one

C5H8O3 — CID 72556406

IUPAC4-methylperoxybut-3-en-2-one
SMILESCOOC=CC(C)=O
InChIInChI=1S/C5H8O3/c1-5(6)3-4-8-7-2/h3-4H,1-2H3
InChIKeyFSKZOEAELDAFIL-UHFFFAOYSA-N
MW116.12 g/mol
LogP0.67
Rot. Bonds3

About 4-methylperoxybut-3-en-2-one

4-methylperoxybut-3-en-2-one (PubChem CID 72556406) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is 4-methylperoxybut-3-en-2-one.

Molecular Properties

Compound Name4-methylperoxybut-3-en-2-one
PubChem CID72556406
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name4-methylperoxybut-3-en-2-one
SMILESCOOC=CC(C)=O
InChIInChI=1S/C5H8O3/c1-5(6)3-4-8-7-2/h3-4H,1-2H3
InChIKeyFSKZOEAELDAFIL-UHFFFAOYSA-N
XLogP0.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(E)-hex-3-ene-2,5-dione
CID 5363639
(E)-4-(2-hydroxyethoxy)but-3-en-2-one
CID 13225454
3-oxobut-1-enyl 2-oxopropanoate
CID 166771379
methyl (2E,4E)-6-oxohepta-2,4-dienoate
CID 13383933
(E)-4-phenylmethoxybut-3-en-2-one
CID 5368274
(Z)-5,5-dimethylhex-3-en-2-one
CID 59028439
(3E,5Z,7E)-deca-3,5,7-triene-2,9-dione
CID 10749538
pent-3-en-2-one
CID 12248
acetyl acetate;methoxymethane;propan-2-one
CID 158376836
(Z)-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid
CID 158960981
CID 59544138
CID 59544138
methyl (2E,6E)-8-oxonona-2,6-dien-4-ynoate
CID 12535674

Frequently Asked Questions

What is the IUPAC name of 4-methylperoxybut-3-en-2-one?
The IUPAC name of 4-methylperoxybut-3-en-2-one (CID 72556406) is 4-methylperoxybut-3-en-2-one.
What is the SMILES notation for 4-methylperoxybut-3-en-2-one?
The canonical SMILES for 4-methylperoxybut-3-en-2-one is COOC=CC(C)=O.
What is the InChIKey of 4-methylperoxybut-3-en-2-one?
The InChIKey is FSKZOEAELDAFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3/c1-5(6)3-4-8-7-2/h3-4H,1-2H3.
What are the key properties of 4-methylperoxybut-3-en-2-one?
4-methylperoxybut-3-en-2-one has a molecular weight of 116.12 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylperoxybut-3-en-2-one is sourced from PubChem (CID 72556406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).