(4-oxochromen-6-yl) acetate

C11H8O4 — CID 119082318

IUPAC(4-oxochromen-6-yl) acetate
SMILESCC(=O)Oc1ccc2occc(=O)c2c1
InChIInChI=1S/C11H8O4/c1-7(12)15-8-2-3-11-9(6-8)10(13)4-5-14-11/h2-6H,1H3
InChIKeyFKZCRECASOWVEW-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.72
Rot. Bonds1

About (4-oxochromen-6-yl) acetate

(4-oxochromen-6-yl) acetate (PubChem CID 119082318) has the molecular formula C11H8O4 and a molecular weight of 204.18 g/mol. Its IUPAC name is (4-oxochromen-6-yl) acetate.

Molecular Properties

Compound Name(4-oxochromen-6-yl) acetate
PubChem CID119082318
Molecular FormulaC11H8O4
Molecular Weight204.18 g/mol
Exact Mass204.04
IUPAC Name(4-oxochromen-6-yl) acetate
SMILESCC(=O)Oc1ccc2occc(=O)c2c1
InChIInChI=1S/C11H8O4/c1-7(12)15-8-2-3-11-9(6-8)10(13)4-5-14-11/h2-6H,1H3
InChIKeyFKZCRECASOWVEW-UHFFFAOYSA-N
XLogP1.72
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-oxochromen-7-yl) acetate
CID 20979816
(4-oxochromen-7-yl) 2,2-dimethylpropanoate
CID 135075316
(4-oxochromen-7-yl) 4-methoxybenzoate
CID 134096425
6-methylchromen-4-one
CID 594810
6-chlorochromen-4-one;ethane
CID 174636561
4-methoxy-N-(4-oxochromen-6-yl)benzamide
CID 22371111
4-oxochromene-6-carboxylate
CID 86688023
N,N-dimethyl-4-oxochromene-6-carboxamide
CID 175524787
[2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] acetate
CID 164611357
(3-acetyloxy-1-benzofuran-6-yl) acetate
CID 3787261
[3-(chloromethyl)-1-benzofuran-6-yl] acetate
CID 59577463
6-(2-phenylethoxy)chromen-4-one
CID 57379747

Frequently Asked Questions

What is the IUPAC name of (4-oxochromen-6-yl) acetate?
The IUPAC name of (4-oxochromen-6-yl) acetate (CID 119082318) is (4-oxochromen-6-yl) acetate.
What is the SMILES notation for (4-oxochromen-6-yl) acetate?
The canonical SMILES for (4-oxochromen-6-yl) acetate is CC(=O)Oc1ccc2occc(=O)c2c1.
What is the InChIKey of (4-oxochromen-6-yl) acetate?
The InChIKey is FKZCRECASOWVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4/c1-7(12)15-8-2-3-11-9(6-8)10(13)4-5-14-11/h2-6H,1H3.
What are the key properties of (4-oxochromen-6-yl) acetate?
(4-oxochromen-6-yl) acetate has a molecular weight of 204.18 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxochromen-6-yl) acetate is sourced from PubChem (CID 119082318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).