[6-tert-butyl-2-oxo-3-(2,4,6-trimethylphenyl)pyran-4-yl] propanoate

C21H26O4 — CID 139977623

IUPAC[6-tert-butyl-2-oxo-3-(2,4,6-trimethylphenyl)pyran-4-yl] propanoate
SMILESCCC(=O)Oc1cc(C(C)(C)C)oc(=O)c1-c1c(C)cc(C)cc1C
InChIInChI=1S/C21H26O4/c1-8-17(22)24-15-11-16(21(5,6)7)25-20(23)19(15)18-13(3)9-12(2)10-14(18)4/h9-11H,8H2,1-7H3
InChIKeyBPQJPVKUUVHHKA-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.84
Rot. Bonds3

About [6-tert-butyl-2-oxo-3-(2,4,6-trimethylphenyl)pyran-4-yl] propanoate

[6-tert-butyl-2-oxo-3-(2,4,6-trimethylphenyl)pyran-4-yl] propanoate (PubChem CID 139977623) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is [6-tert-butyl-2-oxo-3-(2,4,6-trimethylphenyl)pyran-4-yl] propanoate.

Molecular Properties

Compound Name[6-tert-butyl-2-oxo-3-(2,4,6-trimethylphenyl)pyran-4-yl] propanoate
PubChem CID139977623
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name[6-tert-butyl-2-oxo-3-(2,4,6-trimethylphenyl)pyran-4-yl] propanoate
SMILESCCC(=O)Oc1cc(C(C)(C)C)oc(=O)c1-c1c(C)cc(C)cc1C
InChIInChI=1S/C21H26O4/c1-8-17(22)24-15-11-16(21(5,6)7)25-20(23)19(15)18-13(3)9-12(2)10-14(18)4/h9-11H,8H2,1-7H3
InChIKeyBPQJPVKUUVHHKA-UHFFFAOYSA-N
XLogP4.84
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [6-tert-butyl-2-oxo-3-(2,4,6-trimethylphenyl)pyran-4-yl] propanoate with MolForge

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Related Compounds

Spiromesifen
CID 9907412
4-Hydroxy-3-mesityl-1-oxaspiro[4.4]non-3-en-2-one
CID 54719924
Nigerapyrone B
CID 53483952
Ethyl 2,4,6-trimethylbenzoate
CID 74465
1H-Inden-1-one, 3-(acetyloxy)-2-(2,4,6-trimethylphenyl)-
CID 845934
Ethyl 2,4,6-triisopropylbenzoate
CID 7015413
2,3,5,6-Tetramethyl-benzoic acid methyl ester
CID 349701
Diethyl 2,5-bis(3-ethoxy-3-oxopropyl)terephthalate
CID 2868100
2,4,6-Trimethylbenzoic anhydride
CID 344644
[1-(3,4-Dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 3000208
2,4,6-Trimethyl-benzoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089180
[1-Oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 24687804

Frequently Asked Questions

What is the IUPAC name of [6-tert-butyl-2-oxo-3-(2,4,6-trimethylphenyl)pyran-4-yl] propanoate?
The IUPAC name of [6-tert-butyl-2-oxo-3-(2,4,6-trimethylphenyl)pyran-4-yl] propanoate (CID 139977623) is [6-tert-butyl-2-oxo-3-(2,4,6-trimethylphenyl)pyran-4-yl] propanoate.
What is the SMILES notation for [6-tert-butyl-2-oxo-3-(2,4,6-trimethylphenyl)pyran-4-yl] propanoate?
The canonical SMILES for [6-tert-butyl-2-oxo-3-(2,4,6-trimethylphenyl)pyran-4-yl] propanoate is CCC(=O)Oc1cc(C(C)(C)C)oc(=O)c1-c1c(C)cc(C)cc1C.
What is the InChIKey of [6-tert-butyl-2-oxo-3-(2,4,6-trimethylphenyl)pyran-4-yl] propanoate?
The InChIKey is BPQJPVKUUVHHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-8-17(22)24-15-11-16(21(5,6)7)25-20(23)19(15)18-13(3)9-12(2)10-14(18)4/h9-11H,8H2,1-7H3.
What are the key properties of [6-tert-butyl-2-oxo-3-(2,4,6-trimethylphenyl)pyran-4-yl] propanoate?
[6-tert-butyl-2-oxo-3-(2,4,6-trimethylphenyl)pyran-4-yl] propanoate has a molecular weight of 342.44 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-tert-butyl-2-oxo-3-(2,4,6-trimethylphenyl)pyran-4-yl] propanoate is sourced from PubChem (CID 139977623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).