3,4-diethyl-8-methylisochromen-1-one

C14H16O2 — CID 164678535

IUPAC3,4-diethyl-8-methylisochromen-1-one
SMILESCCc1oc(=O)c2c(C)cccc2c1CC
InChIInChI=1S/C14H16O2/c1-4-10-11-8-6-7-9(3)13(11)14(15)16-12(10)5-2/h6-8H,4-5H2,1-3H3
InChIKeyCAYZVVKGCPXMIF-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.23
Rot. Bonds2

About 3,4-diethyl-8-methylisochromen-1-one

3,4-diethyl-8-methylisochromen-1-one (PubChem CID 164678535) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3,4-diethyl-8-methylisochromen-1-one.

Molecular Properties

Compound Name3,4-diethyl-8-methylisochromen-1-one
PubChem CID164678535
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name3,4-diethyl-8-methylisochromen-1-one
SMILESCCc1oc(=O)c2c(C)cccc2c1CC
InChIInChI=1S/C14H16O2/c1-4-10-11-8-6-7-9(3)13(11)14(15)16-12(10)5-2/h6-8H,4-5H2,1-3H3
InChIKeyCAYZVVKGCPXMIF-UHFFFAOYSA-N
XLogP3.23
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-8-methylisochromen-1-one?
The IUPAC name of 3,4-diethyl-8-methylisochromen-1-one (CID 164678535) is 3,4-diethyl-8-methylisochromen-1-one.
What is the SMILES notation for 3,4-diethyl-8-methylisochromen-1-one?
The canonical SMILES for 3,4-diethyl-8-methylisochromen-1-one is CCc1oc(=O)c2c(C)cccc2c1CC.
What is the InChIKey of 3,4-diethyl-8-methylisochromen-1-one?
The InChIKey is CAYZVVKGCPXMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-4-10-11-8-6-7-9(3)13(11)14(15)16-12(10)5-2/h6-8H,4-5H2,1-3H3.
What are the key properties of 3,4-diethyl-8-methylisochromen-1-one?
3,4-diethyl-8-methylisochromen-1-one has a molecular weight of 216.28 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-8-methylisochromen-1-one is sourced from PubChem (CID 164678535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).