(4-oxo-2,3-dihydrochromen-7-yl) acetate

C11H10O4 — CID 3498336

IUPAC(4-oxo-2,3-dihydrochromen-7-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)OCCC2=O
InChIInChI=1S/C11H10O4/c1-7(12)15-8-2-3-9-10(13)4-5-14-11(9)6-8/h2-3,6H,4-5H2,1H3
InChIKeyAKXKCAMDWIKALN-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.58
Rot. Bonds1

About (4-oxo-2,3-dihydrochromen-7-yl) acetate

(4-oxo-2,3-dihydrochromen-7-yl) acetate (PubChem CID 3498336) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is (4-oxo-2,3-dihydrochromen-7-yl) acetate.

Molecular Properties

Compound Name(4-oxo-2,3-dihydrochromen-7-yl) acetate
PubChem CID3498336
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name(4-oxo-2,3-dihydrochromen-7-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)OCCC2=O
InChIInChI=1S/C11H10O4/c1-7(12)15-8-2-3-9-10(13)4-5-14-11(9)6-8/h2-3,6H,4-5H2,1H3
InChIKeyAKXKCAMDWIKALN-UHFFFAOYSA-N
XLogP1.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-2,3-dihydrochromen-7-yl) acetate?
The IUPAC name of (4-oxo-2,3-dihydrochromen-7-yl) acetate (CID 3498336) is (4-oxo-2,3-dihydrochromen-7-yl) acetate.
What is the SMILES notation for (4-oxo-2,3-dihydrochromen-7-yl) acetate?
The canonical SMILES for (4-oxo-2,3-dihydrochromen-7-yl) acetate is CC(=O)Oc1ccc2c(c1)OCCC2=O.
What is the InChIKey of (4-oxo-2,3-dihydrochromen-7-yl) acetate?
The InChIKey is AKXKCAMDWIKALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-7(12)15-8-2-3-9-10(13)4-5-14-11(9)6-8/h2-3,6H,4-5H2,1H3.
What are the key properties of (4-oxo-2,3-dihydrochromen-7-yl) acetate?
(4-oxo-2,3-dihydrochromen-7-yl) acetate has a molecular weight of 206.20 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2,3-dihydrochromen-7-yl) acetate is sourced from PubChem (CID 3498336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).