2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one

C12H18O3 — CID 90110972

IUPAC2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCOC1CC(C)C2=C(CCCC2=O)O1
InChIInChI=1S/C12H18O3/c1-3-14-11-7-8(2)12-9(13)5-4-6-10(12)15-11/h8,11H,3-7H2,1-2H3
InChIKeyJQSVMOMBBHQBSL-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.41
Rot. Bonds2

About 2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one

2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 90110972) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID90110972
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCOC1CC(C)C2=C(CCCC2=O)O1
InChIInChI=1S/C12H18O3/c1-3-14-11-7-8(2)12-9(13)5-4-6-10(12)15-11/h8,11H,3-7H2,1-2H3
InChIKeyJQSVMOMBBHQBSL-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of 2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one (CID 90110972) is 2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for 2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for 2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one is CCOC1CC(C)C2=C(CCCC2=O)O1.
What is the InChIKey of 2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is JQSVMOMBBHQBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-14-11-7-8(2)12-9(13)5-4-6-10(12)15-11/h8,11H,3-7H2,1-2H3.
What are the key properties of 2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one?
2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 210.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 90110972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).