(6-acetyl-3-ethyl-4-methyl-2-oxochromen-7-yl) acetate

C16H16O5 — CID 57398787

IUPAC(6-acetyl-3-ethyl-4-methyl-2-oxochromen-7-yl) acetate
SMILESCCc1c(C)c2cc(C(C)=O)c(OC(C)=O)cc2oc1=O
InChIInChI=1S/C16H16O5/c1-5-11-8(2)12-6-13(9(3)17)15(20-10(4)18)7-14(12)21-16(11)19/h6-7H,5H2,1-4H3
InChIKeyWFMWZEAJDHRKCX-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.79
Rot. Bonds3

About (6-acetyl-3-ethyl-4-methyl-2-oxochromen-7-yl) acetate

(6-acetyl-3-ethyl-4-methyl-2-oxochromen-7-yl) acetate (PubChem CID 57398787) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is (6-acetyl-3-ethyl-4-methyl-2-oxochromen-7-yl) acetate.

Molecular Properties

Compound Name(6-acetyl-3-ethyl-4-methyl-2-oxochromen-7-yl) acetate
PubChem CID57398787
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name(6-acetyl-3-ethyl-4-methyl-2-oxochromen-7-yl) acetate
SMILESCCc1c(C)c2cc(C(C)=O)c(OC(C)=O)cc2oc1=O
InChIInChI=1S/C16H16O5/c1-5-11-8(2)12-6-13(9(3)17)15(20-10(4)18)7-14(12)21-16(11)19/h6-7H,5H2,1-4H3
InChIKeyWFMWZEAJDHRKCX-UHFFFAOYSA-N
XLogP2.79
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-acetyl-3-ethyl-4-methyl-2-oxochromen-7-yl) acetate?
The IUPAC name of (6-acetyl-3-ethyl-4-methyl-2-oxochromen-7-yl) acetate (CID 57398787) is (6-acetyl-3-ethyl-4-methyl-2-oxochromen-7-yl) acetate.
What is the SMILES notation for (6-acetyl-3-ethyl-4-methyl-2-oxochromen-7-yl) acetate?
The canonical SMILES for (6-acetyl-3-ethyl-4-methyl-2-oxochromen-7-yl) acetate is CCc1c(C)c2cc(C(C)=O)c(OC(C)=O)cc2oc1=O.
What is the InChIKey of (6-acetyl-3-ethyl-4-methyl-2-oxochromen-7-yl) acetate?
The InChIKey is WFMWZEAJDHRKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-5-11-8(2)12-6-13(9(3)17)15(20-10(4)18)7-14(12)21-16(11)19/h6-7H,5H2,1-4H3.
What are the key properties of (6-acetyl-3-ethyl-4-methyl-2-oxochromen-7-yl) acetate?
(6-acetyl-3-ethyl-4-methyl-2-oxochromen-7-yl) acetate has a molecular weight of 288.30 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyl-3-ethyl-4-methyl-2-oxochromen-7-yl) acetate is sourced from PubChem (CID 57398787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).