1-(6-ethoxy-2H-chromen-3-yl)ethanone

C13H14O3 — CID 165453464

IUPAC1-(6-ethoxy-2H-chromen-3-yl)ethanone
SMILESCCOc1ccc2c(c1)C=C(C(C)=O)CO2
InChIInChI=1S/C13H14O3/c1-3-15-12-4-5-13-10(7-12)6-11(8-16-13)9(2)14/h4-7H,3,8H2,1-2H3
InChIKeyHTIJBVLISHKHLH-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.45
Rot. Bonds3

About 1-(6-ethoxy-2H-chromen-3-yl)ethanone

1-(6-ethoxy-2H-chromen-3-yl)ethanone (PubChem CID 165453464) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-(6-ethoxy-2H-chromen-3-yl)ethanone.

Molecular Properties

Compound Name1-(6-ethoxy-2H-chromen-3-yl)ethanone
PubChem CID165453464
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name1-(6-ethoxy-2H-chromen-3-yl)ethanone
SMILESCCOc1ccc2c(c1)C=C(C(C)=O)CO2
InChIInChI=1S/C13H14O3/c1-3-15-12-4-5-13-10(7-12)6-11(8-16-13)9(2)14/h4-7H,3,8H2,1-2H3
InChIKeyHTIJBVLISHKHLH-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-2H-chromen-3-yl)ethanone?
The IUPAC name of 1-(6-ethoxy-2H-chromen-3-yl)ethanone (CID 165453464) is 1-(6-ethoxy-2H-chromen-3-yl)ethanone.
What is the SMILES notation for 1-(6-ethoxy-2H-chromen-3-yl)ethanone?
The canonical SMILES for 1-(6-ethoxy-2H-chromen-3-yl)ethanone is CCOc1ccc2c(c1)C=C(C(C)=O)CO2.
What is the InChIKey of 1-(6-ethoxy-2H-chromen-3-yl)ethanone?
The InChIKey is HTIJBVLISHKHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-15-12-4-5-13-10(7-12)6-11(8-16-13)9(2)14/h4-7H,3,8H2,1-2H3.
What are the key properties of 1-(6-ethoxy-2H-chromen-3-yl)ethanone?
1-(6-ethoxy-2H-chromen-3-yl)ethanone has a molecular weight of 218.25 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxy-2H-chromen-3-yl)ethanone is sourced from PubChem (CID 165453464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).