ethyl 2-(4-methyl-3,4-dihydro-1H-isochromen-1-yl)acetate

C14H18O3 — CID 132528252

IUPACethyl 2-(4-methyl-3,4-dihydro-1H-isochromen-1-yl)acetate
SMILESCCOC(=O)CC1OCC(C)c2ccccc21
InChIInChI=1S/C14H18O3/c1-3-16-14(15)8-13-12-7-5-4-6-11(12)10(2)9-17-13/h4-7,10,13H,3,8-9H2,1-2H3
InChIKeyPQSVDQIFUXFHGB-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.81
Rot. Bonds3

About ethyl 2-(4-methyl-3,4-dihydro-1H-isochromen-1-yl)acetate

ethyl 2-(4-methyl-3,4-dihydro-1H-isochromen-1-yl)acetate (PubChem CID 132528252) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl 2-(4-methyl-3,4-dihydro-1H-isochromen-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-3,4-dihydro-1H-isochromen-1-yl)acetate
PubChem CID132528252
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl 2-(4-methyl-3,4-dihydro-1H-isochromen-1-yl)acetate
SMILESCCOC(=O)CC1OCC(C)c2ccccc21
InChIInChI=1S/C14H18O3/c1-3-16-14(15)8-13-12-7-5-4-6-11(12)10(2)9-17-13/h4-7,10,13H,3,8-9H2,1-2H3
InChIKeyPQSVDQIFUXFHGB-UHFFFAOYSA-N
XLogP2.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-3,4-dihydro-1H-isochromen-1-yl)acetate?
The IUPAC name of ethyl 2-(4-methyl-3,4-dihydro-1H-isochromen-1-yl)acetate (CID 132528252) is ethyl 2-(4-methyl-3,4-dihydro-1H-isochromen-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-methyl-3,4-dihydro-1H-isochromen-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-methyl-3,4-dihydro-1H-isochromen-1-yl)acetate is CCOC(=O)CC1OCC(C)c2ccccc21.
What is the InChIKey of ethyl 2-(4-methyl-3,4-dihydro-1H-isochromen-1-yl)acetate?
The InChIKey is PQSVDQIFUXFHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-16-14(15)8-13-12-7-5-4-6-11(12)10(2)9-17-13/h4-7,10,13H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-(4-methyl-3,4-dihydro-1H-isochromen-1-yl)acetate?
ethyl 2-(4-methyl-3,4-dihydro-1H-isochromen-1-yl)acetate has a molecular weight of 234.29 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-3,4-dihydro-1H-isochromen-1-yl)acetate is sourced from PubChem (CID 132528252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).