1,4-diethyl-5,6,7,8-tetrahydroisochromen-3-one

C13H18O2 — CID 11521304

IUPAC1,4-diethyl-5,6,7,8-tetrahydroisochromen-3-one
SMILESCCc1oc(=O)c(CC)c2c1CCCC2
InChIInChI=1S/C13H18O2/c1-3-9-10-7-5-6-8-11(10)12(4-2)15-13(9)14/h3-8H2,1-2H3
InChIKeyDYHGJVMDDBWIQY-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.64
Rot. Bonds2

About 1,4-diethyl-5,6,7,8-tetrahydroisochromen-3-one

1,4-diethyl-5,6,7,8-tetrahydroisochromen-3-one (PubChem CID 11521304) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1,4-diethyl-5,6,7,8-tetrahydroisochromen-3-one.

Molecular Properties

Compound Name1,4-diethyl-5,6,7,8-tetrahydroisochromen-3-one
PubChem CID11521304
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1,4-diethyl-5,6,7,8-tetrahydroisochromen-3-one
SMILESCCc1oc(=O)c(CC)c2c1CCCC2
InChIInChI=1S/C13H18O2/c1-3-9-10-7-5-6-8-11(10)12(4-2)15-13(9)14/h3-8H2,1-2H3
InChIKeyDYHGJVMDDBWIQY-UHFFFAOYSA-N
XLogP2.64
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-diethyl-5,6,7,8-tetrahydroisochromen-3-one?
The IUPAC name of 1,4-diethyl-5,6,7,8-tetrahydroisochromen-3-one (CID 11521304) is 1,4-diethyl-5,6,7,8-tetrahydroisochromen-3-one.
What is the SMILES notation for 1,4-diethyl-5,6,7,8-tetrahydroisochromen-3-one?
The canonical SMILES for 1,4-diethyl-5,6,7,8-tetrahydroisochromen-3-one is CCc1oc(=O)c(CC)c2c1CCCC2.
What is the InChIKey of 1,4-diethyl-5,6,7,8-tetrahydroisochromen-3-one?
The InChIKey is DYHGJVMDDBWIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-9-10-7-5-6-8-11(10)12(4-2)15-13(9)14/h3-8H2,1-2H3.
What are the key properties of 1,4-diethyl-5,6,7,8-tetrahydroisochromen-3-one?
1,4-diethyl-5,6,7,8-tetrahydroisochromen-3-one has a molecular weight of 206.28 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-5,6,7,8-tetrahydroisochromen-3-one is sourced from PubChem (CID 11521304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).