[3-(2-methylbut-3-en-2-yl)-2-oxochromen-4-yl] acetate

C16H16O4 — CID 13090082

IUPAC[3-(2-methylbut-3-en-2-yl)-2-oxochromen-4-yl] acetate
SMILESC=CC(C)(C)c1c(OC(C)=O)c2ccccc2oc1=O
InChIInChI=1S/C16H16O4/c1-5-16(3,4)13-14(19-10(2)17)11-8-6-7-9-12(11)20-15(13)18/h5-9H,1H2,2-4H3
InChIKeyKTKVGWZSTQHCLD-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.18
Rot. Bonds3

About [3-(2-methylbut-3-en-2-yl)-2-oxochromen-4-yl] acetate

[3-(2-methylbut-3-en-2-yl)-2-oxochromen-4-yl] acetate (PubChem CID 13090082) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is [3-(2-methylbut-3-en-2-yl)-2-oxochromen-4-yl] acetate.

Molecular Properties

Compound Name[3-(2-methylbut-3-en-2-yl)-2-oxochromen-4-yl] acetate
PubChem CID13090082
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name[3-(2-methylbut-3-en-2-yl)-2-oxochromen-4-yl] acetate
SMILESC=CC(C)(C)c1c(OC(C)=O)c2ccccc2oc1=O
InChIInChI=1S/C16H16O4/c1-5-16(3,4)13-14(19-10(2)17)11-8-6-7-9-12(11)20-15(13)18/h5-9H,1H2,2-4H3
InChIKeyKTKVGWZSTQHCLD-UHFFFAOYSA-N
XLogP3.18
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methylbut-3-en-2-yl)-2-oxochromen-4-yl] acetate?
The IUPAC name of [3-(2-methylbut-3-en-2-yl)-2-oxochromen-4-yl] acetate (CID 13090082) is [3-(2-methylbut-3-en-2-yl)-2-oxochromen-4-yl] acetate.
What is the SMILES notation for [3-(2-methylbut-3-en-2-yl)-2-oxochromen-4-yl] acetate?
The canonical SMILES for [3-(2-methylbut-3-en-2-yl)-2-oxochromen-4-yl] acetate is C=CC(C)(C)c1c(OC(C)=O)c2ccccc2oc1=O.
What is the InChIKey of [3-(2-methylbut-3-en-2-yl)-2-oxochromen-4-yl] acetate?
The InChIKey is KTKVGWZSTQHCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-5-16(3,4)13-14(19-10(2)17)11-8-6-7-9-12(11)20-15(13)18/h5-9H,1H2,2-4H3.
What are the key properties of [3-(2-methylbut-3-en-2-yl)-2-oxochromen-4-yl] acetate?
[3-(2-methylbut-3-en-2-yl)-2-oxochromen-4-yl] acetate has a molecular weight of 272.30 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylbut-3-en-2-yl)-2-oxochromen-4-yl] acetate is sourced from PubChem (CID 13090082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).