4,7-dimethoxy-2,3,5,6-tetrahydroinden-1-one

C11H14O3 — CID 144506457

IUPAC4,7-dimethoxy-2,3,5,6-tetrahydroinden-1-one
SMILESCOC1=C2CCC(=O)C2=C(OC)CC1
InChIInChI=1S/C11H14O3/c1-13-9-5-6-10(14-2)11-7(9)3-4-8(11)12/h3-6H2,1-2H3
InChIKeyYCWWSNJALFZLQT-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.94
Rot. Bonds2

About 4,7-dimethoxy-2,3,5,6-tetrahydroinden-1-one

4,7-dimethoxy-2,3,5,6-tetrahydroinden-1-one (PubChem CID 144506457) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4,7-dimethoxy-2,3,5,6-tetrahydroinden-1-one.

Molecular Properties

Compound Name4,7-dimethoxy-2,3,5,6-tetrahydroinden-1-one
PubChem CID144506457
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name4,7-dimethoxy-2,3,5,6-tetrahydroinden-1-one
SMILESCOC1=C2CCC(=O)C2=C(OC)CC1
InChIInChI=1S/C11H14O3/c1-13-9-5-6-10(14-2)11-7(9)3-4-8(11)12/h3-6H2,1-2H3
InChIKeyYCWWSNJALFZLQT-UHFFFAOYSA-N
XLogP1.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethoxy-2,3,5,6-tetrahydroinden-1-one?
The IUPAC name of 4,7-dimethoxy-2,3,5,6-tetrahydroinden-1-one (CID 144506457) is 4,7-dimethoxy-2,3,5,6-tetrahydroinden-1-one.
What is the SMILES notation for 4,7-dimethoxy-2,3,5,6-tetrahydroinden-1-one?
The canonical SMILES for 4,7-dimethoxy-2,3,5,6-tetrahydroinden-1-one is COC1=C2CCC(=O)C2=C(OC)CC1.
What is the InChIKey of 4,7-dimethoxy-2,3,5,6-tetrahydroinden-1-one?
The InChIKey is YCWWSNJALFZLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-13-9-5-6-10(14-2)11-7(9)3-4-8(11)12/h3-6H2,1-2H3.
What are the key properties of 4,7-dimethoxy-2,3,5,6-tetrahydroinden-1-one?
4,7-dimethoxy-2,3,5,6-tetrahydroinden-1-one has a molecular weight of 194.23 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethoxy-2,3,5,6-tetrahydroinden-1-one is sourced from PubChem (CID 144506457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).