methyl 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylate

C12H16O6 — CID 141206795

IUPACmethyl 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(OC)C(O)(C(C)=O)C(OC)=C1
InChIInChI=1S/C12H16O6/c1-7(13)12(15)9(16-2)5-8(11(14)18-4)6-10(12)17-3/h5-6,9,15H,1-4H3
InChIKeyJJKGRFXUEZJTEX-UHFFFAOYSA-N
MW256.25 g/mol
LogP-0.04
Rot. Bonds4

About methyl 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylate

methyl 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 141206795) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is methyl 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylate
PubChem CID141206795
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namemethyl 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(OC)C(O)(C(C)=O)C(OC)=C1
InChIInChI=1S/C12H16O6/c1-7(13)12(15)9(16-2)5-8(11(14)18-4)6-10(12)17-3/h5-6,9,15H,1-4H3
InChIKeyJJKGRFXUEZJTEX-UHFFFAOYSA-N
XLogP-0.04
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylate (CID 141206795) is methyl 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CC(OC)C(O)(C(C)=O)C(OC)=C1.
What is the InChIKey of methyl 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylate?
The InChIKey is JJKGRFXUEZJTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-7(13)12(15)9(16-2)5-8(11(14)18-4)6-10(12)17-3/h5-6,9,15H,1-4H3.
What are the key properties of methyl 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylate?
methyl 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylate has a molecular weight of 256.25 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 141206795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).