[(1R)-2-ethoxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate

C16H24O5 — CID 101320243

IUPAC[(1R)-2-ethoxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate
SMILESCCOC1=CC(OC)=C(C)C(=O)[C@]1(C)OC(=O)[C@H](C)CC
InChIInChI=1S/C16H24O5/c1-7-10(3)15(18)21-16(5)13(20-8-2)9-12(19-6)11(4)14(16)17/h9-10H,7-8H2,1-6H3/t10-,16-/m1/s1
InChIKeyJUMCUINIMOUWNA-QLJPJBMISA-N
MW296.36 g/mol
LogP2.76
Rot. Bonds6

About [(1R)-2-ethoxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate

[(1R)-2-ethoxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate (PubChem CID 101320243) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is [(1R)-2-ethoxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1R)-2-ethoxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate
PubChem CID101320243
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name[(1R)-2-ethoxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate
SMILESCCOC1=CC(OC)=C(C)C(=O)[C@]1(C)OC(=O)[C@H](C)CC
InChIInChI=1S/C16H24O5/c1-7-10(3)15(18)21-16(5)13(20-8-2)9-12(19-6)11(4)14(16)17/h9-10H,7-8H2,1-6H3/t10-,16-/m1/s1
InChIKeyJUMCUINIMOUWNA-QLJPJBMISA-N
XLogP2.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-ethoxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1R)-2-ethoxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate (CID 101320243) is [(1R)-2-ethoxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1R)-2-ethoxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1R)-2-ethoxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate is CCOC1=CC(OC)=C(C)C(=O)[C@]1(C)OC(=O)[C@H](C)CC.
What is the InChIKey of [(1R)-2-ethoxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate?
The InChIKey is JUMCUINIMOUWNA-QLJPJBMISA-N. The full InChI is InChI=1S/C16H24O5/c1-7-10(3)15(18)21-16(5)13(20-8-2)9-12(19-6)11(4)14(16)17/h9-10H,7-8H2,1-6H3/t10-,16-/m1/s1.
What are the key properties of [(1R)-2-ethoxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate?
[(1R)-2-ethoxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate has a molecular weight of 296.36 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-ethoxy-4-methoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 101320243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).