(4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate

C16H16O4 — CID 13298923

IUPAC(4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate
SMILESC=CCc1c(OC(C)=O)c(C)cc2c(C)cc(=O)oc12
InChIInChI=1S/C16H16O4/c1-5-6-12-15(19-11(4)17)10(3)7-13-9(2)8-14(18)20-16(12)13/h5,7-8H,1,6H2,2-4H3
InChIKeyZHIJGTSJIFXTLB-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.06
Rot. Bonds3

About (4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate

(4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate (PubChem CID 13298923) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate.

Molecular Properties

Compound Name(4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate
PubChem CID13298923
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate
SMILESC=CCc1c(OC(C)=O)c(C)cc2c(C)cc(=O)oc12
InChIInChI=1S/C16H16O4/c1-5-6-12-15(19-11(4)17)10(3)7-13-9(2)8-14(18)20-16(12)13/h5,7-8H,1,6H2,2-4H3
InChIKeyZHIJGTSJIFXTLB-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3,6-trimethyl-4-oxo-8-prop-2-enylchromen-7-yl) acetate
CID 14089870
7-hydroxy-4,6-dimethyl-8-prop-2-enylchromen-2-one
CID 13298920
7-hydroxy-4,5-dimethyl-8-prop-2-enylchromen-2-one
CID 12900448
ethyl 4-(7-hydroxy-4-methyl-2-oxo-8-prop-2-enylchromen-6-yl)-2,4-dioxobutanoate
CID 88718378
(3,4-diacetyloxy-5-methoxy-2-oxo-6-prop-2-enylchromen-7-yl) acetate
CID 175961298
7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
CID 16638200
4,8-dimethyl-2-oxo-7-prop-2-enoxychromene-6-diazonium
CID 15475388
4-methyl-7,8-bis(prop-2-enoxy)chromen-2-one
CID 3998544
6,7-dihydroxy-4-methyl-8-prop-2-enylchromene-2-thione
CID 137292703
[4-methyl-8-(morpholin-4-ylmethyl)-2-oxochromen-7-yl] prop-2-enoate
CID 909765
(4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate
CID 165355215
(2-oxo-3-prop-2-enyl-1H-quinolin-4-yl) acetate
CID 110273113

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate?
The IUPAC name of (4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate (CID 13298923) is (4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate.
What is the SMILES notation for (4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate?
The canonical SMILES for (4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate is C=CCc1c(OC(C)=O)c(C)cc2c(C)cc(=O)oc12.
What is the InChIKey of (4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate?
The InChIKey is ZHIJGTSJIFXTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-5-6-12-15(19-11(4)17)10(3)7-13-9(2)8-14(18)20-16(12)13/h5,7-8H,1,6H2,2-4H3.
What are the key properties of (4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate?
(4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate has a molecular weight of 272.30 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate is sourced from PubChem (CID 13298923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).