4-(1-hydroxyethyl)-4H-isochromene-1,3-dione

C11H10O4 — CID 177255970

IUPAC4-(1-hydroxyethyl)-4H-isochromene-1,3-dione
SMILESCC(O)C1C(=O)OC(=O)c2ccccc21
InChIInChI=1S/C11H10O4/c1-6(12)9-7-4-2-3-5-8(7)10(13)15-11(9)14/h2-6,9,12H,1H3
InChIKeyKVIFPPBIFRMDQM-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.85
Rot. Bonds1

About 4-(1-hydroxyethyl)-4H-isochromene-1,3-dione

4-(1-hydroxyethyl)-4H-isochromene-1,3-dione (PubChem CID 177255970) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 4-(1-hydroxyethyl)-4H-isochromene-1,3-dione.

Molecular Properties

Compound Name4-(1-hydroxyethyl)-4H-isochromene-1,3-dione
PubChem CID177255970
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name4-(1-hydroxyethyl)-4H-isochromene-1,3-dione
SMILESCC(O)C1C(=O)OC(=O)c2ccccc21
InChIInChI=1S/C11H10O4/c1-6(12)9-7-4-2-3-5-8(7)10(13)15-11(9)14/h2-6,9,12H,1H3
InChIKeyKVIFPPBIFRMDQM-UHFFFAOYSA-N
XLogP0.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyethyl)-4H-isochromene-1,3-dione?
The IUPAC name of 4-(1-hydroxyethyl)-4H-isochromene-1,3-dione (CID 177255970) is 4-(1-hydroxyethyl)-4H-isochromene-1,3-dione.
What is the SMILES notation for 4-(1-hydroxyethyl)-4H-isochromene-1,3-dione?
The canonical SMILES for 4-(1-hydroxyethyl)-4H-isochromene-1,3-dione is CC(O)C1C(=O)OC(=O)c2ccccc21.
What is the InChIKey of 4-(1-hydroxyethyl)-4H-isochromene-1,3-dione?
The InChIKey is KVIFPPBIFRMDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-6(12)9-7-4-2-3-5-8(7)10(13)15-11(9)14/h2-6,9,12H,1H3.
What are the key properties of 4-(1-hydroxyethyl)-4H-isochromene-1,3-dione?
4-(1-hydroxyethyl)-4H-isochromene-1,3-dione has a molecular weight of 206.20 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyethyl)-4H-isochromene-1,3-dione is sourced from PubChem (CID 177255970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).