(E)-4-butan-2-ylperoxypent-3-en-2-one

C9H16O3 — CID 171398503

IUPAC(E)-4-butan-2-ylperoxypent-3-en-2-one
SMILESCCC(C)OO/C(C)=C/C(C)=O
InChIInChI=1S/C9H16O3/c1-5-8(3)11-12-9(4)6-7(2)10/h6,8H,5H2,1-4H3/b9-6+
InChIKeyXFMNOHXGCKCXKC-RMKNXTFCSA-N
MW172.22 g/mol
LogP2.23
Rot. Bonds5

About (E)-4-butan-2-ylperoxypent-3-en-2-one

(E)-4-butan-2-ylperoxypent-3-en-2-one (PubChem CID 171398503) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (E)-4-butan-2-ylperoxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-butan-2-ylperoxypent-3-en-2-one
PubChem CID171398503
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(E)-4-butan-2-ylperoxypent-3-en-2-one
SMILESCCC(C)OO/C(C)=C/C(C)=O
InChIInChI=1S/C9H16O3/c1-5-8(3)11-12-9(4)6-7(2)10/h6,8H,5H2,1-4H3/b9-6+
InChIKeyXFMNOHXGCKCXKC-RMKNXTFCSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-butan-2-ylperoxypent-3-en-2-one?
The IUPAC name of (E)-4-butan-2-ylperoxypent-3-en-2-one (CID 171398503) is (E)-4-butan-2-ylperoxypent-3-en-2-one.
What is the SMILES notation for (E)-4-butan-2-ylperoxypent-3-en-2-one?
The canonical SMILES for (E)-4-butan-2-ylperoxypent-3-en-2-one is CCC(C)OO/C(C)=C/C(C)=O.
What is the InChIKey of (E)-4-butan-2-ylperoxypent-3-en-2-one?
The InChIKey is XFMNOHXGCKCXKC-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-8(3)11-12-9(4)6-7(2)10/h6,8H,5H2,1-4H3/b9-6+.
What are the key properties of (E)-4-butan-2-ylperoxypent-3-en-2-one?
(E)-4-butan-2-ylperoxypent-3-en-2-one has a molecular weight of 172.22 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-butan-2-ylperoxypent-3-en-2-one is sourced from PubChem (CID 171398503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).