(E)-5-tert-butylperoxypent-3-en-2-one

C9H16O3 — CID 134995663

IUPAC(E)-5-tert-butylperoxypent-3-en-2-one
SMILESCC(=O)/C=C/COOC(C)(C)C
InChIInChI=1S/C9H16O3/c1-8(10)6-5-7-11-12-9(2,3)4/h5-6H,7H2,1-4H3/b6-5+
InChIKeyCBRHNRPUIDGESL-AATRIKPKSA-N
MW172.22 g/mol
LogP1.88
Rot. Bonds4

About (E)-5-tert-butylperoxypent-3-en-2-one

(E)-5-tert-butylperoxypent-3-en-2-one (PubChem CID 134995663) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (E)-5-tert-butylperoxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-tert-butylperoxypent-3-en-2-one
PubChem CID134995663
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(E)-5-tert-butylperoxypent-3-en-2-one
SMILESCC(=O)/C=C/COOC(C)(C)C
InChIInChI=1S/C9H16O3/c1-8(10)6-5-7-11-12-9(2,3)4/h5-6H,7H2,1-4H3/b6-5+
InChIKeyCBRHNRPUIDGESL-AATRIKPKSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-5-tert-butylperoxypent-3-en-2-one?
The IUPAC name of (E)-5-tert-butylperoxypent-3-en-2-one (CID 134995663) is (E)-5-tert-butylperoxypent-3-en-2-one.
What is the SMILES notation for (E)-5-tert-butylperoxypent-3-en-2-one?
The canonical SMILES for (E)-5-tert-butylperoxypent-3-en-2-one is CC(=O)/C=C/COOC(C)(C)C.
What is the InChIKey of (E)-5-tert-butylperoxypent-3-en-2-one?
The InChIKey is CBRHNRPUIDGESL-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(10)6-5-7-11-12-9(2,3)4/h5-6H,7H2,1-4H3/b6-5+.
What are the key properties of (E)-5-tert-butylperoxypent-3-en-2-one?
(E)-5-tert-butylperoxypent-3-en-2-one has a molecular weight of 172.22 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-tert-butylperoxypent-3-en-2-one is sourced from PubChem (CID 134995663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).