(5E)-7-tert-butylperoxy-2,6-dimethylocta-2,5-dien-4-one

C14H24O3 — CID 10988401

IUPAC(5E)-7-tert-butylperoxy-2,6-dimethylocta-2,5-dien-4-one
SMILESCC(C)=CC(=O)/C=C(\C)C(C)OOC(C)(C)C
InChIInChI=1S/C14H24O3/c1-10(2)8-13(15)9-11(3)12(4)16-17-14(5,6)7/h8-9,12H,1-7H3/b11-9+
InChIKeyWRKRHOAXSYSXLU-PKNBQFBNSA-N
MW240.34 g/mol
LogP3.60
Rot. Bonds5

About (5E)-7-tert-butylperoxy-2,6-dimethylocta-2,5-dien-4-one

(5E)-7-tert-butylperoxy-2,6-dimethylocta-2,5-dien-4-one (PubChem CID 10988401) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (5E)-7-tert-butylperoxy-2,6-dimethylocta-2,5-dien-4-one.

Molecular Properties

Compound Name(5E)-7-tert-butylperoxy-2,6-dimethylocta-2,5-dien-4-one
PubChem CID10988401
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(5E)-7-tert-butylperoxy-2,6-dimethylocta-2,5-dien-4-one
SMILESCC(C)=CC(=O)/C=C(\C)C(C)OOC(C)(C)C
InChIInChI=1S/C14H24O3/c1-10(2)8-13(15)9-11(3)12(4)16-17-14(5,6)7/h8-9,12H,1-7H3/b11-9+
InChIKeyWRKRHOAXSYSXLU-PKNBQFBNSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-5-tert-butylperoxypent-3-en-2-one
CID 134995663
(E)-5-methoxy-4-methylhex-3-en-2-one
CID 87291564
4-Tert-butylperoxycyclohexa-2,5-dien-1-one
CID 88461084
5-Methoxy-4-methylhex-3-en-2-one
CID 91542954
4-Tert-butylperoxy-2-methylhex-2-ene
CID 149659014
3-Tert-butylperoxy-5-methylhexa-1,4-diene
CID 152528945
(E)-4-butan-2-ylperoxypent-3-en-2-one
CID 171398503

Frequently Asked Questions

What is the IUPAC name of (5E)-7-tert-butylperoxy-2,6-dimethylocta-2,5-dien-4-one?
The IUPAC name of (5E)-7-tert-butylperoxy-2,6-dimethylocta-2,5-dien-4-one (CID 10988401) is (5E)-7-tert-butylperoxy-2,6-dimethylocta-2,5-dien-4-one.
What is the SMILES notation for (5E)-7-tert-butylperoxy-2,6-dimethylocta-2,5-dien-4-one?
The canonical SMILES for (5E)-7-tert-butylperoxy-2,6-dimethylocta-2,5-dien-4-one is CC(C)=CC(=O)/C=C(\C)C(C)OOC(C)(C)C.
What is the InChIKey of (5E)-7-tert-butylperoxy-2,6-dimethylocta-2,5-dien-4-one?
The InChIKey is WRKRHOAXSYSXLU-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H24O3/c1-10(2)8-13(15)9-11(3)12(4)16-17-14(5,6)7/h8-9,12H,1-7H3/b11-9+.
What are the key properties of (5E)-7-tert-butylperoxy-2,6-dimethylocta-2,5-dien-4-one?
(5E)-7-tert-butylperoxy-2,6-dimethylocta-2,5-dien-4-one has a molecular weight of 240.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-7-tert-butylperoxy-2,6-dimethylocta-2,5-dien-4-one is sourced from PubChem (CID 10988401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).