methyl 3-(1-hydroperoxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate

C11H14O6 — CID 102439919

IUPACmethyl 3-(1-hydroperoxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate
SMILESCOC(=O)CCC1(OO)C=CC(=O)C(OC)=C1
InChIInChI=1S/C11H14O6/c1-15-9-7-11(17-14,5-3-8(9)12)6-4-10(13)16-2/h3,5,7,14H,4,6H2,1-2H3
InChIKeyVCERMVRQLGEIEI-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.84
Rot. Bonds5

About methyl 3-(1-hydroperoxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate

methyl 3-(1-hydroperoxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate (PubChem CID 102439919) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl 3-(1-hydroperoxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-hydroperoxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate
PubChem CID102439919
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namemethyl 3-(1-hydroperoxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate
SMILESCOC(=O)CCC1(OO)C=CC(=O)C(OC)=C1
InChIInChI=1S/C11H14O6/c1-15-9-7-11(17-14,5-3-8(9)12)6-4-10(13)16-2/h3,5,7,14H,4,6H2,1-2H3
InChIKeyVCERMVRQLGEIEI-UHFFFAOYSA-N
XLogP0.84
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 methyl 3-(1-hydroperoxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate?
The IUPAC name of methyl 3-(1-hydroperoxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate (CID 102439919) is methyl 3-(1-hydroperoxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate.
What is the SMILES notation for methyl 3-(1-hydroperoxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate?
The canonical SMILES for methyl 3-(1-hydroperoxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate is COC(=O)CCC1(OO)C=CC(=O)C(OC)=C1.
What is the InChIKey of methyl 3-(1-hydroperoxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate?
The InChIKey is VCERMVRQLGEIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-15-9-7-11(17-14,5-3-8(9)12)6-4-10(13)16-2/h3,5,7,14H,4,6H2,1-2H3.
What are the key properties of methyl 3-(1-hydroperoxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate?
methyl 3-(1-hydroperoxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate has a molecular weight of 242.23 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-hydroperoxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate is sourced from PubChem (CID 102439919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).