3-ethyl-6,7-dimethyl-1H-isochromene

C13H16O — CID 174942473

IUPAC3-ethyl-6,7-dimethyl-1H-isochromene
SMILESCCC1=Cc2cc(C)c(C)cc2CO1
InChIInChI=1S/C13H16O/c1-4-13-7-11-5-9(2)10(3)6-12(11)8-14-13/h5-7H,4,8H2,1-3H3
InChIKeyNSEAYKLMHSSZOT-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.58
Rot. Bonds1

About 3-ethyl-6,7-dimethyl-1H-isochromene

3-ethyl-6,7-dimethyl-1H-isochromene (PubChem CID 174942473) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-ethyl-6,7-dimethyl-1H-isochromene.

Molecular Properties

Compound Name3-ethyl-6,7-dimethyl-1H-isochromene
PubChem CID174942473
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name3-ethyl-6,7-dimethyl-1H-isochromene
SMILESCCC1=Cc2cc(C)c(C)cc2CO1
InChIInChI=1S/C13H16O/c1-4-13-7-11-5-9(2)10(3)6-12(11)8-14-13/h5-7H,4,8H2,1-3H3
InChIKeyNSEAYKLMHSSZOT-UHFFFAOYSA-N
XLogP3.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6,7-dimethyl-1H-isochromene?
The IUPAC name of 3-ethyl-6,7-dimethyl-1H-isochromene (CID 174942473) is 3-ethyl-6,7-dimethyl-1H-isochromene.
What is the SMILES notation for 3-ethyl-6,7-dimethyl-1H-isochromene?
The canonical SMILES for 3-ethyl-6,7-dimethyl-1H-isochromene is CCC1=Cc2cc(C)c(C)cc2CO1.
What is the InChIKey of 3-ethyl-6,7-dimethyl-1H-isochromene?
The InChIKey is NSEAYKLMHSSZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-4-13-7-11-5-9(2)10(3)6-12(11)8-14-13/h5-7H,4,8H2,1-3H3.
What are the key properties of 3-ethyl-6,7-dimethyl-1H-isochromene?
3-ethyl-6,7-dimethyl-1H-isochromene has a molecular weight of 188.27 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6,7-dimethyl-1H-isochromene is sourced from PubChem (CID 174942473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).