(2,3,6-trimethyl-4-oxo-8-prop-2-enylchromen-7-yl) acetate

C17H18O4 — CID 14089870

IUPAC(2,3,6-trimethyl-4-oxo-8-prop-2-enylchromen-7-yl) acetate
SMILESC=CCc1c(OC(C)=O)c(C)cc2c(=O)c(C)c(C)oc12
InChIInChI=1S/C17H18O4/c1-6-7-13-16(21-12(5)18)9(2)8-14-15(19)10(3)11(4)20-17(13)14/h6,8H,1,7H2,2-5H3
InChIKeyKWKMSAKVTURHDX-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.37
Rot. Bonds3

About (2,3,6-trimethyl-4-oxo-8-prop-2-enylchromen-7-yl) acetate

(2,3,6-trimethyl-4-oxo-8-prop-2-enylchromen-7-yl) acetate (PubChem CID 14089870) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2,3,6-trimethyl-4-oxo-8-prop-2-enylchromen-7-yl) acetate.

Molecular Properties

Compound Name(2,3,6-trimethyl-4-oxo-8-prop-2-enylchromen-7-yl) acetate
PubChem CID14089870
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name(2,3,6-trimethyl-4-oxo-8-prop-2-enylchromen-7-yl) acetate
SMILESC=CCc1c(OC(C)=O)c(C)cc2c(=O)c(C)c(C)oc12
InChIInChI=1S/C17H18O4/c1-6-7-13-16(21-12(5)18)9(2)8-14-15(19)10(3)11(4)20-17(13)14/h6,8H,1,7H2,2-5H3
InChIKeyKWKMSAKVTURHDX-UHFFFAOYSA-N
XLogP3.37
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate
CID 13298923
7-hydroxy-4,6-dimethyl-8-prop-2-enylchromen-2-one
CID 13298920
(3,4-diacetyloxy-5-methoxy-2-oxo-6-prop-2-enylchromen-7-yl) acetate
CID 175961298
6-ethenyl-7-hydroxy-2,3-dimethyl-4-oxochromene-8-carbaldehyde
CID 77107216
7-hydroxy-3,4-dimethyl-6,8-bis(prop-2-enyl)chromen-2-one
CID 139981642
(6,8-dimethyl-2-morpholin-4-yl-4-oxochromen-7-yl) acetate
CID 21460188
8-hydroxy-2,3,6-trimethylchromen-4-one
CID 121010232
7-hydroxy-4,5-dimethyl-8-prop-2-enylchromen-2-one
CID 12900448
7-hydroxy-3,4-dimethyl-8-prop-2-enylchromen-2-one
CID 6020802
(4-hydroxy-3-methyl-5-prop-2-enylphenyl) acetate
CID 165355215
(2-oxo-3-prop-2-enyl-1H-quinolin-4-yl) acetate
CID 110273113
7-hydroxy-2-methyl-8-prop-2-enylchromen-4-one
CID 14089868

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethyl-4-oxo-8-prop-2-enylchromen-7-yl) acetate?
The IUPAC name of (2,3,6-trimethyl-4-oxo-8-prop-2-enylchromen-7-yl) acetate (CID 14089870) is (2,3,6-trimethyl-4-oxo-8-prop-2-enylchromen-7-yl) acetate.
What is the SMILES notation for (2,3,6-trimethyl-4-oxo-8-prop-2-enylchromen-7-yl) acetate?
The canonical SMILES for (2,3,6-trimethyl-4-oxo-8-prop-2-enylchromen-7-yl) acetate is C=CCc1c(OC(C)=O)c(C)cc2c(=O)c(C)c(C)oc12.
What is the InChIKey of (2,3,6-trimethyl-4-oxo-8-prop-2-enylchromen-7-yl) acetate?
The InChIKey is KWKMSAKVTURHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-6-7-13-16(21-12(5)18)9(2)8-14-15(19)10(3)11(4)20-17(13)14/h6,8H,1,7H2,2-5H3.
What are the key properties of (2,3,6-trimethyl-4-oxo-8-prop-2-enylchromen-7-yl) acetate?
(2,3,6-trimethyl-4-oxo-8-prop-2-enylchromen-7-yl) acetate has a molecular weight of 286.33 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethyl-4-oxo-8-prop-2-enylchromen-7-yl) acetate is sourced from PubChem (CID 14089870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).