4-hydroperoxy-2-methoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one

C10H12O4 — CID 24951197

IUPAC4-hydroperoxy-2-methoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one
SMILESC=CCC1(OO)C=CC(=O)C(OC)=C1
InChIInChI=1S/C10H12O4/c1-3-5-10(14-12)6-4-8(11)9(7-10)13-2/h3-4,6-7,12H,1,5H2,2H3
InChIKeySOTQJJGQCIVVOM-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.46
Rot. Bonds4

About 4-hydroperoxy-2-methoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one

4-hydroperoxy-2-methoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one (PubChem CID 24951197) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 4-hydroperoxy-2-methoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroperoxy-2-methoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one
PubChem CID24951197
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name4-hydroperoxy-2-methoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one
SMILESC=CCC1(OO)C=CC(=O)C(OC)=C1
InChIInChI=1S/C10H12O4/c1-3-5-10(14-12)6-4-8(11)9(7-10)13-2/h3-4,6-7,12H,1,5H2,2H3
InChIKeySOTQJJGQCIVVOM-UHFFFAOYSA-N
XLogP1.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxy-2-methoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroperoxy-2-methoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one (CID 24951197) is 4-hydroperoxy-2-methoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroperoxy-2-methoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroperoxy-2-methoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one is C=CCC1(OO)C=CC(=O)C(OC)=C1.
What is the InChIKey of 4-hydroperoxy-2-methoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one?
The InChIKey is SOTQJJGQCIVVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-5-10(14-12)6-4-8(11)9(7-10)13-2/h3-4,6-7,12H,1,5H2,2H3.
What are the key properties of 4-hydroperoxy-2-methoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one?
4-hydroperoxy-2-methoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one has a molecular weight of 196.20 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxy-2-methoxy-4-prop-2-enylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 24951197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).