(6-acetyl-2,2-dimethylchromen-5-yl) acetate

C15H16O4 — CID 162951359

IUPAC(6-acetyl-2,2-dimethylchromen-5-yl) acetate
SMILESCC(=O)Oc1c(C(C)=O)ccc2c1C=CC(C)(C)O2
InChIInChI=1S/C15H16O4/c1-9(16)11-5-6-13-12(14(11)18-10(2)17)7-8-15(3,4)19-13/h5-8H,1-4H3
InChIKeySHZKOKMCMINUAK-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.00
Rot. Bonds2

About (6-acetyl-2,2-dimethylchromen-5-yl) acetate

(6-acetyl-2,2-dimethylchromen-5-yl) acetate (PubChem CID 162951359) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (6-acetyl-2,2-dimethylchromen-5-yl) acetate.

Molecular Properties

Compound Name(6-acetyl-2,2-dimethylchromen-5-yl) acetate
PubChem CID162951359
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(6-acetyl-2,2-dimethylchromen-5-yl) acetate
SMILESCC(=O)Oc1c(C(C)=O)ccc2c1C=CC(C)(C)O2
InChIInChI=1S/C15H16O4/c1-9(16)11-5-6-13-12(14(11)18-10(2)17)7-8-15(3,4)19-13/h5-8H,1-4H3
InChIKeySHZKOKMCMINUAK-UHFFFAOYSA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.00
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 (6-acetyl-2,2-dimethylchromen-5-yl) acetate?
The IUPAC name of (6-acetyl-2,2-dimethylchromen-5-yl) acetate (CID 162951359) is (6-acetyl-2,2-dimethylchromen-5-yl) acetate.
What is the SMILES notation for (6-acetyl-2,2-dimethylchromen-5-yl) acetate?
The canonical SMILES for (6-acetyl-2,2-dimethylchromen-5-yl) acetate is CC(=O)Oc1c(C(C)=O)ccc2c1C=CC(C)(C)O2.
What is the InChIKey of (6-acetyl-2,2-dimethylchromen-5-yl) acetate?
The InChIKey is SHZKOKMCMINUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-9(16)11-5-6-13-12(14(11)18-10(2)17)7-8-15(3,4)19-13/h5-8H,1-4H3.
What are the key properties of (6-acetyl-2,2-dimethylchromen-5-yl) acetate?
(6-acetyl-2,2-dimethylchromen-5-yl) acetate has a molecular weight of 260.29 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyl-2,2-dimethylchromen-5-yl) acetate is sourced from PubChem (CID 162951359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).