4-hydroxy-5-(2-methoxypropan-2-ylperoxy)cyclohept-2-en-1-one

C11H18O5 — CID 76515476

IUPAC4-hydroxy-5-(2-methoxypropan-2-ylperoxy)cyclohept-2-en-1-one
SMILESCOC(C)(C)OOC1CCC(=O)C=CC1O
InChIInChI=1S/C11H18O5/c1-11(2,14-3)16-15-10-7-5-8(12)4-6-9(10)13/h4,6,9-10,13H,5,7H2,1-3H3
InChIKeyASQNKTBMLVHBCM-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.97
Rot. Bonds4

About 4-hydroxy-5-(2-methoxypropan-2-ylperoxy)cyclohept-2-en-1-one

4-hydroxy-5-(2-methoxypropan-2-ylperoxy)cyclohept-2-en-1-one (PubChem CID 76515476) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 4-hydroxy-5-(2-methoxypropan-2-ylperoxy)cyclohept-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-5-(2-methoxypropan-2-ylperoxy)cyclohept-2-en-1-one
PubChem CID76515476
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name4-hydroxy-5-(2-methoxypropan-2-ylperoxy)cyclohept-2-en-1-one
SMILESCOC(C)(C)OOC1CCC(=O)C=CC1O
InChIInChI=1S/C11H18O5/c1-11(2,14-3)16-15-10-7-5-8(12)4-6-9(10)13/h4,6,9-10,13H,5,7H2,1-3H3
InChIKeyASQNKTBMLVHBCM-UHFFFAOYSA-N
XLogP0.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-hydroxy-5-(2-methoxypropan-2-ylperoxy)cyclohept-2-en-1-one?
The IUPAC name of 4-hydroxy-5-(2-methoxypropan-2-ylperoxy)cyclohept-2-en-1-one (CID 76515476) is 4-hydroxy-5-(2-methoxypropan-2-ylperoxy)cyclohept-2-en-1-one.
What is the SMILES notation for 4-hydroxy-5-(2-methoxypropan-2-ylperoxy)cyclohept-2-en-1-one?
The canonical SMILES for 4-hydroxy-5-(2-methoxypropan-2-ylperoxy)cyclohept-2-en-1-one is COC(C)(C)OOC1CCC(=O)C=CC1O.
What is the InChIKey of 4-hydroxy-5-(2-methoxypropan-2-ylperoxy)cyclohept-2-en-1-one?
The InChIKey is ASQNKTBMLVHBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-11(2,14-3)16-15-10-7-5-8(12)4-6-9(10)13/h4,6,9-10,13H,5,7H2,1-3H3.
What are the key properties of 4-hydroxy-5-(2-methoxypropan-2-ylperoxy)cyclohept-2-en-1-one?
4-hydroxy-5-(2-methoxypropan-2-ylperoxy)cyclohept-2-en-1-one has a molecular weight of 230.26 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(2-methoxypropan-2-ylperoxy)cyclohept-2-en-1-one is sourced from PubChem (CID 76515476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).