5-hydroperoxy-4-methylhex-1-en-3-one

C7H12O3 — CID 175088092

IUPAC5-hydroperoxy-4-methylhex-1-en-3-one
SMILESC=CC(=O)C(C)C(C)OO
InChIInChI=1S/C7H12O3/c1-4-7(8)5(2)6(3)10-9/h4-6,9H,1H2,2-3H3
InChIKeyFCIMGCUMXHAZQM-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.26
Rot. Bonds4

About 5-hydroperoxy-4-methylhex-1-en-3-one

5-hydroperoxy-4-methylhex-1-en-3-one (PubChem CID 175088092) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 5-hydroperoxy-4-methylhex-1-en-3-one.

Molecular Properties

Compound Name5-hydroperoxy-4-methylhex-1-en-3-one
PubChem CID175088092
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name5-hydroperoxy-4-methylhex-1-en-3-one
SMILESC=CC(=O)C(C)C(C)OO
InChIInChI=1S/C7H12O3/c1-4-7(8)5(2)6(3)10-9/h4-6,9H,1H2,2-3H3
InChIKeyFCIMGCUMXHAZQM-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-hydroperoxy-4-methylhex-1-en-3-one?
The IUPAC name of 5-hydroperoxy-4-methylhex-1-en-3-one (CID 175088092) is 5-hydroperoxy-4-methylhex-1-en-3-one.
What is the SMILES notation for 5-hydroperoxy-4-methylhex-1-en-3-one?
The canonical SMILES for 5-hydroperoxy-4-methylhex-1-en-3-one is C=CC(=O)C(C)C(C)OO.
What is the InChIKey of 5-hydroperoxy-4-methylhex-1-en-3-one?
The InChIKey is FCIMGCUMXHAZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-4-7(8)5(2)6(3)10-9/h4-6,9H,1H2,2-3H3.
What are the key properties of 5-hydroperoxy-4-methylhex-1-en-3-one?
5-hydroperoxy-4-methylhex-1-en-3-one has a molecular weight of 144.17 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroperoxy-4-methylhex-1-en-3-one is sourced from PubChem (CID 175088092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).