(4R)-4-ethyl-4H-isochromene-1,3-dione

C11H10O3 — CID 98468505

IUPAC(4R)-4-ethyl-4H-isochromene-1,3-dione
SMILESCC[C@H]1C(=O)OC(=O)c2ccccc21
InChIInChI=1S/C11H10O3/c1-2-7-8-5-3-4-6-9(8)11(13)14-10(7)12/h3-7H,2H2,1H3/t7-/m1/s1
InChIKeyWBWONBMFLJITIB-SSDOTTSWSA-N
MW190.20 g/mol
LogP1.88
Rot. Bonds1

About (4R)-4-ethyl-4H-isochromene-1,3-dione

(4R)-4-ethyl-4H-isochromene-1,3-dione (PubChem CID 98468505) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is (4R)-4-ethyl-4H-isochromene-1,3-dione.

Molecular Properties

Compound Name(4R)-4-ethyl-4H-isochromene-1,3-dione
PubChem CID98468505
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name(4R)-4-ethyl-4H-isochromene-1,3-dione
SMILESCC[C@H]1C(=O)OC(=O)c2ccccc21
InChIInChI=1S/C11H10O3/c1-2-7-8-5-3-4-6-9(8)11(13)14-10(7)12/h3-7H,2H2,1H3/t7-/m1/s1
InChIKeyWBWONBMFLJITIB-SSDOTTSWSA-N
XLogP1.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4R)-4-ethyl-4H-isochromene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;3-ethyl-3H-1-benzofuran-2-one
CID 91217558
lithium 9-ethyl-9H-fluorene
CID 23225742
4-(1-hydroxyethyl)-4H-isochromene-1,3-dione
CID 177255970
3-ethyl-4-propylideneoxolane-2,5-dione
CID 156772375
4-(methylideneamino)-4H-isochromene-1,3-dione
CID 22956493
7-(2-chlorophenoxy)-3-ethyl-3H-1-benzofuran-2-one
CID 13066711
2-benzofuran-1,3-dione;ethane;propane
CID 91608967
benzene;bis(2-benzofuran-1,3-dione);propane
CID 157076955
azane;2-benzofuran-1,3-dione;butane
CID 173276940
benzene;2-benzofuran-1,3-dione;ethane;propane
CID 158385205
2-benzofuran-1,3-dione;ethane;methane;propane
CID 159420512
3-(methoxymethyl)-3H-1-benzofuran-2-one
CID 139512716

Frequently Asked Questions

What is the IUPAC name of (4R)-4-ethyl-4H-isochromene-1,3-dione?
The IUPAC name of (4R)-4-ethyl-4H-isochromene-1,3-dione (CID 98468505) is (4R)-4-ethyl-4H-isochromene-1,3-dione.
What is the SMILES notation for (4R)-4-ethyl-4H-isochromene-1,3-dione?
The canonical SMILES for (4R)-4-ethyl-4H-isochromene-1,3-dione is CC[C@H]1C(=O)OC(=O)c2ccccc21.
What is the InChIKey of (4R)-4-ethyl-4H-isochromene-1,3-dione?
The InChIKey is WBWONBMFLJITIB-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H10O3/c1-2-7-8-5-3-4-6-9(8)11(13)14-10(7)12/h3-7H,2H2,1H3/t7-/m1/s1.
What are the key properties of (4R)-4-ethyl-4H-isochromene-1,3-dione?
(4R)-4-ethyl-4H-isochromene-1,3-dione has a molecular weight of 190.20 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-ethyl-4H-isochromene-1,3-dione is sourced from PubChem (CID 98468505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).