(5R)-5-(1-ethoxy-1-hydroperoxyethyl)-2-methylcyclohex-2-en-1-one

C11H18O4 — CID 102123885

IUPAC(5R)-5-(1-ethoxy-1-hydroperoxyethyl)-2-methylcyclohex-2-en-1-one
SMILESCCOC(C)(OO)[C@@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C11H18O4/c1-4-14-11(3,15-13)9-6-5-8(2)10(12)7-9/h5,9,13H,4,6-7H2,1-3H3/t9-,11?/m1/s1
InChIKeyWJCWIRXJVINQIG-BFHBGLAWSA-N
MW214.26 g/mol
LogP2.15
Rot. Bonds4

About (5R)-5-(1-ethoxy-1-hydroperoxyethyl)-2-methylcyclohex-2-en-1-one

(5R)-5-(1-ethoxy-1-hydroperoxyethyl)-2-methylcyclohex-2-en-1-one (PubChem CID 102123885) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (5R)-5-(1-ethoxy-1-hydroperoxyethyl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-5-(1-ethoxy-1-hydroperoxyethyl)-2-methylcyclohex-2-en-1-one
PubChem CID102123885
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(5R)-5-(1-ethoxy-1-hydroperoxyethyl)-2-methylcyclohex-2-en-1-one
SMILESCCOC(C)(OO)[C@@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C11H18O4/c1-4-14-11(3,15-13)9-6-5-8(2)10(12)7-9/h5,9,13H,4,6-7H2,1-3H3/t9-,11?/m1/s1
InChIKeyWJCWIRXJVINQIG-BFHBGLAWSA-N
XLogP2.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (5R)-5-(1-ethoxy-1-hydroperoxyethyl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of (5R)-5-(1-ethoxy-1-hydroperoxyethyl)-2-methylcyclohex-2-en-1-one (CID 102123885) is (5R)-5-(1-ethoxy-1-hydroperoxyethyl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5R)-5-(1-ethoxy-1-hydroperoxyethyl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (5R)-5-(1-ethoxy-1-hydroperoxyethyl)-2-methylcyclohex-2-en-1-one is CCOC(C)(OO)[C@@H]1CC=C(C)C(=O)C1.
What is the InChIKey of (5R)-5-(1-ethoxy-1-hydroperoxyethyl)-2-methylcyclohex-2-en-1-one?
The InChIKey is WJCWIRXJVINQIG-BFHBGLAWSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-14-11(3,15-13)9-6-5-8(2)10(12)7-9/h5,9,13H,4,6-7H2,1-3H3/t9-,11?/m1/s1.
What are the key properties of (5R)-5-(1-ethoxy-1-hydroperoxyethyl)-2-methylcyclohex-2-en-1-one?
(5R)-5-(1-ethoxy-1-hydroperoxyethyl)-2-methylcyclohex-2-en-1-one has a molecular weight of 214.26 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(1-ethoxy-1-hydroperoxyethyl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 102123885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).