2-ethoxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one

C13H20O3 — CID 13218025

IUPAC2-ethoxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
SMILESCCOC1CCC2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C13H20O3/c1-4-15-12-6-5-9-10(14)7-13(2,3)8-11(9)16-12/h12H,4-8H2,1-3H3
InChIKeyWJNFIGUWSXRYFH-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.80
Rot. Bonds2

About 2-ethoxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one

2-ethoxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one (PubChem CID 13218025) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-ethoxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one.

Molecular Properties

Compound Name2-ethoxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
PubChem CID13218025
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-ethoxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one
SMILESCCOC1CCC2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C13H20O3/c1-4-15-12-6-5-9-10(14)7-13(2,3)8-11(9)16-12/h12H,4-8H2,1-3H3
InChIKeyWJNFIGUWSXRYFH-UHFFFAOYSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The IUPAC name of 2-ethoxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one (CID 13218025) is 2-ethoxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one.
What is the SMILES notation for 2-ethoxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The canonical SMILES for 2-ethoxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one is CCOC1CCC2=C(CC(C)(C)CC2=O)O1.
What is the InChIKey of 2-ethoxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The InChIKey is WJNFIGUWSXRYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-15-12-6-5-9-10(14)7-13(2,3)8-11(9)16-12/h12H,4-8H2,1-3H3.
What are the key properties of 2-ethoxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
2-ethoxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one has a molecular weight of 224.30 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-7,7-dimethyl-3,4,6,8-tetrahydro-2H-chromen-5-one is sourced from PubChem (CID 13218025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).