(2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate

C17H16O3 — CID 23741616

IUPAC(2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate
SMILESCc1cc(C)c(OC(=O)c2ccccc2)c(=O)c(C)c1
InChIInChI=1S/C17H16O3/c1-11-9-12(2)15(18)16(13(3)10-11)20-17(19)14-7-5-4-6-8-14/h4-10H,1-3H3
InChIKeyUBXWEMSTHHXLLW-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.19
Rot. Bonds2

About (2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate

(2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate (PubChem CID 23741616) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate.

Molecular Properties

Compound Name(2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate
PubChem CID23741616
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate
SMILESCc1cc(C)c(OC(=O)c2ccccc2)c(=O)c(C)c1
InChIInChI=1S/C17H16O3/c1-11-9-12(2)15(18)16(13(3)10-11)20-17(19)14-7-5-4-6-8-14/h4-10H,1-3H3
InChIKeyUBXWEMSTHHXLLW-UHFFFAOYSA-N
XLogP3.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-benzoyl-4,6-dimethylphenyl) benzoate
CID 141250028
[4-(4-methoxy-2,3,5-trimethylphenyl)-2,3,6-trimethylphenyl] benzoate
CID 58805684
[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate
CID 23593069
[2-(furan-2-yl)-6,8-dimethyl-4-oxochromen-3-yl] benzoate
CID 1409504
(2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate
CID 13190826
(2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate
CID 59400552
3-benzoyloxy-5-methylbenzoic acid
CID 54219565
(2,4,6-trimethylphenyl) furan-3-carboxylate
CID 134061405
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
(2,6-dimethylpyridin-1-ium-4-yl) benzoate chloride
CID 44889572
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
(2,3,4,5,6-pentachlorophenyl) benzoate
CID 5088256

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate?
The IUPAC name of (2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate (CID 23741616) is (2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate.
What is the SMILES notation for (2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate?
The canonical SMILES for (2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate is Cc1cc(C)c(OC(=O)c2ccccc2)c(=O)c(C)c1.
What is the InChIKey of (2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate?
The InChIKey is UBXWEMSTHHXLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-11-9-12(2)15(18)16(13(3)10-11)20-17(19)14-7-5-4-6-8-14/h4-10H,1-3H3.
What are the key properties of (2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate?
(2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate has a molecular weight of 268.31 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate is sourced from PubChem (CID 23741616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).