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

C10H12O5 — CID 102439918

IUPACmethyl 3-(1-hydroperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate
SMILESCOC(=O)CCC1(OO)C=CC(=O)C=C1
InChIInChI=1S/C10H12O5/c1-14-9(12)4-7-10(15-13)5-2-8(11)3-6-10/h2-3,5-6,13H,4,7H2,1H3
InChIKeyYIPGQABOPJQSBK-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.86
Rot. Bonds4

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

methyl 3-(1-hydroperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate (PubChem CID 102439918) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is methyl 3-(1-hydroperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-hydroperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate
PubChem CID102439918
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Namemethyl 3-(1-hydroperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate
SMILESCOC(=O)CCC1(OO)C=CC(=O)C=C1
InChIInChI=1S/C10H12O5/c1-14-9(12)4-7-10(15-13)5-2-8(11)3-6-10/h2-3,5-6,13H,4,7H2,1H3
InChIKeyYIPGQABOPJQSBK-UHFFFAOYSA-N
XLogP0.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl-4-(1-hydroxy-4-oxocyclohexa-2,5-di-enyl)propanoate
CID 396291
Methyl 3-(3,5-ditert-butyl-1-hydroperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate
CID 71733225
Ethyl 3-(2-methyl-5-oxofuran-2-yl)propanoate
CID 24977195
methyl (E)-3-(1-hydroxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate
CID 71470119
3-(1-Tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid
CID 71507359
Methyl 3-(1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate
CID 85724872
Methyl 3-(1-hydroperoxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate
CID 102439919

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-hydroperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate?
The IUPAC name of methyl 3-(1-hydroperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate (CID 102439918) is methyl 3-(1-hydroperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate.
What is the SMILES notation for methyl 3-(1-hydroperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate?
The canonical SMILES for methyl 3-(1-hydroperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate is COC(=O)CCC1(OO)C=CC(=O)C=C1.
What is the InChIKey of methyl 3-(1-hydroperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate?
The InChIKey is YIPGQABOPJQSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-14-9(12)4-7-10(15-13)5-2-8(11)3-6-10/h2-3,5-6,13H,4,7H2,1H3.
What are the key properties of methyl 3-(1-hydroperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate?
methyl 3-(1-hydroperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate has a molecular weight of 212.20 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-hydroperoxy-4-oxocyclohexa-2,5-dien-1-yl)propanoate is sourced from PubChem (CID 102439918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).