4-hydroperoxy-5-methylhex-5-en-2-one

C7H12O3 — CID 102062989

IUPAC4-hydroperoxy-5-methylhex-5-en-2-one
SMILESC=C(C)C(CC(C)=O)OO
InChIInChI=1S/C7H12O3/c1-5(2)7(10-9)4-6(3)8/h7,9H,1,4H2,2-3H3
InChIKeyGBRPYDXXFMEMDJ-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.40
Rot. Bonds4

About 4-hydroperoxy-5-methylhex-5-en-2-one

4-hydroperoxy-5-methylhex-5-en-2-one (PubChem CID 102062989) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 4-hydroperoxy-5-methylhex-5-en-2-one.

Molecular Properties

Compound Name4-hydroperoxy-5-methylhex-5-en-2-one
PubChem CID102062989
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name4-hydroperoxy-5-methylhex-5-en-2-one
SMILESC=C(C)C(CC(C)=O)OO
InChIInChI=1S/C7H12O3/c1-5(2)7(10-9)4-6(3)8/h7,9H,1,4H2,2-3H3
InChIKeyGBRPYDXXFMEMDJ-UHFFFAOYSA-N
XLogP1.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

5-Hydroperoxy-2-methylhex-1-en-3-one
CID 20579884
5-Hydroperoxy-2-methylhex-1-en-3-one;vanadium
CID 161504697
4-Hydroxy-5-methylhex-5-en-2-one
CID 13152678
(4R)-4-Hydroxy-5-methylhex-5-en-2-one
CID 13152679
(4S)-4-Hydroxy-5-methylhex-5-en-2-one
CID 13152680

Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxy-5-methylhex-5-en-2-one?
The IUPAC name of 4-hydroperoxy-5-methylhex-5-en-2-one (CID 102062989) is 4-hydroperoxy-5-methylhex-5-en-2-one.
What is the SMILES notation for 4-hydroperoxy-5-methylhex-5-en-2-one?
The canonical SMILES for 4-hydroperoxy-5-methylhex-5-en-2-one is C=C(C)C(CC(C)=O)OO.
What is the InChIKey of 4-hydroperoxy-5-methylhex-5-en-2-one?
The InChIKey is GBRPYDXXFMEMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-5(2)7(10-9)4-6(3)8/h7,9H,1,4H2,2-3H3.
What are the key properties of 4-hydroperoxy-5-methylhex-5-en-2-one?
4-hydroperoxy-5-methylhex-5-en-2-one has a molecular weight of 144.17 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxy-5-methylhex-5-en-2-one is sourced from PubChem (CID 102062989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).