3-hydroxy-5,6-dimethoxy-2-methylcyclohepta-2,4,6-trien-1-one

C10H12O4 — CID 90876380

IUPAC3-hydroxy-5,6-dimethoxy-2-methylcyclohepta-2,4,6-trien-1-one
SMILESCOc1cc(O)c(C)c(=O)cc1OC
InChIInChI=1S/C10H12O4/c1-6-7(11)4-9(13-2)10(14-3)5-8(6)12/h4-5,11H,1-3H3
InChIKeyMXIXIYXASNOPJX-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.08
Rot. Bonds2

About 3-hydroxy-5,6-dimethoxy-2-methylcyclohepta-2,4,6-trien-1-one

3-hydroxy-5,6-dimethoxy-2-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 90876380) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 3-hydroxy-5,6-dimethoxy-2-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-hydroxy-5,6-dimethoxy-2-methylcyclohepta-2,4,6-trien-1-one
PubChem CID90876380
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name3-hydroxy-5,6-dimethoxy-2-methylcyclohepta-2,4,6-trien-1-one
SMILESCOc1cc(O)c(C)c(=O)cc1OC
InChIInChI=1S/C10H12O4/c1-6-7(11)4-9(13-2)10(14-3)5-8(6)12/h4-5,11H,1-3H3
InChIKeyMXIXIYXASNOPJX-UHFFFAOYSA-N
XLogP1.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,6-dimethoxy-2-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-hydroxy-5,6-dimethoxy-2-methylcyclohepta-2,4,6-trien-1-one (CID 90876380) is 3-hydroxy-5,6-dimethoxy-2-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-hydroxy-5,6-dimethoxy-2-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-hydroxy-5,6-dimethoxy-2-methylcyclohepta-2,4,6-trien-1-one is COc1cc(O)c(C)c(=O)cc1OC.
What is the InChIKey of 3-hydroxy-5,6-dimethoxy-2-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is MXIXIYXASNOPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-6-7(11)4-9(13-2)10(14-3)5-8(6)12/h4-5,11H,1-3H3.
What are the key properties of 3-hydroxy-5,6-dimethoxy-2-methylcyclohepta-2,4,6-trien-1-one?
3-hydroxy-5,6-dimethoxy-2-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 196.20 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,6-dimethoxy-2-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 90876380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).