ethyl 2-(1H-isochromen-1-yl)-4-oxopentanoate

C16H18O4 — CID 101451883

IUPACethyl 2-(1H-isochromen-1-yl)-4-oxopentanoate
SMILESCCOC(=O)C(CC(C)=O)C1OC=Cc2ccccc21
InChIInChI=1S/C16H18O4/c1-3-19-16(18)14(10-11(2)17)15-13-7-5-4-6-12(13)8-9-20-15/h4-9,14-15H,3,10H2,1-2H3
InChIKeyQDYFRQQSSDPTJQ-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.89
Rot. Bonds5

About ethyl 2-(1H-isochromen-1-yl)-4-oxopentanoate

ethyl 2-(1H-isochromen-1-yl)-4-oxopentanoate (PubChem CID 101451883) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 2-(1H-isochromen-1-yl)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-(1H-isochromen-1-yl)-4-oxopentanoate
PubChem CID101451883
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Nameethyl 2-(1H-isochromen-1-yl)-4-oxopentanoate
SMILESCCOC(=O)C(CC(C)=O)C1OC=Cc2ccccc21
InChIInChI=1S/C16H18O4/c1-3-19-16(18)14(10-11(2)17)15-13-7-5-4-6-12(13)8-9-20-15/h4-9,14-15H,3,10H2,1-2H3
InChIKeyQDYFRQQSSDPTJQ-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-isochromen-1-yl)-4-oxopentanoate?
The IUPAC name of ethyl 2-(1H-isochromen-1-yl)-4-oxopentanoate (CID 101451883) is ethyl 2-(1H-isochromen-1-yl)-4-oxopentanoate.
What is the SMILES notation for ethyl 2-(1H-isochromen-1-yl)-4-oxopentanoate?
The canonical SMILES for ethyl 2-(1H-isochromen-1-yl)-4-oxopentanoate is CCOC(=O)C(CC(C)=O)C1OC=Cc2ccccc21.
What is the InChIKey of ethyl 2-(1H-isochromen-1-yl)-4-oxopentanoate?
The InChIKey is QDYFRQQSSDPTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-3-19-16(18)14(10-11(2)17)15-13-7-5-4-6-12(13)8-9-20-15/h4-9,14-15H,3,10H2,1-2H3.
What are the key properties of ethyl 2-(1H-isochromen-1-yl)-4-oxopentanoate?
ethyl 2-(1H-isochromen-1-yl)-4-oxopentanoate has a molecular weight of 274.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-isochromen-1-yl)-4-oxopentanoate is sourced from PubChem (CID 101451883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).