ethyl 4-acetyl-2,3,6-trimethoxy-5-methylbenzoate

C15H20O6 — CID 87118244

IUPACethyl 4-acetyl-2,3,6-trimethoxy-5-methylbenzoate
SMILESCCOC(=O)c1c(OC)c(C)c(C(C)=O)c(OC)c1OC
InChIInChI=1S/C15H20O6/c1-7-21-15(17)11-12(18-4)8(2)10(9(3)16)13(19-5)14(11)20-6/h7H2,1-6H3
InChIKeyDTCJXTAUOKTBQB-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.40
Rot. Bonds6

About ethyl 4-acetyl-2,3,6-trimethoxy-5-methylbenzoate

ethyl 4-acetyl-2,3,6-trimethoxy-5-methylbenzoate (PubChem CID 87118244) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is ethyl 4-acetyl-2,3,6-trimethoxy-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-acetyl-2,3,6-trimethoxy-5-methylbenzoate
PubChem CID87118244
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Nameethyl 4-acetyl-2,3,6-trimethoxy-5-methylbenzoate
SMILESCCOC(=O)c1c(OC)c(C)c(C(C)=O)c(OC)c1OC
InChIInChI=1S/C15H20O6/c1-7-21-15(17)11-12(18-4)8(2)10(9(3)16)13(19-5)14(11)20-6/h7H2,1-6H3
InChIKeyDTCJXTAUOKTBQB-UHFFFAOYSA-N
XLogP2.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4,6-dihydroxy-3-methoxy-2-methylbenzoate
CID 10987943
ethyl 5-acetyl-3,6-dimethylpyridazine-4-carboxylate
CID 15307848
ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate
CID 97034479
ethyl 4-amino-2,3,5,6-tetramethylbenzoate
CID 154639052
(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate
CID 10571428
2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid
CID 154490646
ethyl 4-acetyl-5-methylfuran-3-carboxylate
CID 135057105
1-(2,6-difluoro-3,5-dimethoxy-4-methylphenyl)ethanone
CID 175220601
ethyl 6-bromo-3-fluoro-2-methoxybenzoate
CID 171010405
ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate
CID 25016408
ethyl 3,4-dimethoxy-2-methylbenzoate
CID 23043983
ethyl 3-methoxy-5-methylpyridine-4-carboxylate
CID 171030458

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2,3,6-trimethoxy-5-methylbenzoate?
The IUPAC name of ethyl 4-acetyl-2,3,6-trimethoxy-5-methylbenzoate (CID 87118244) is ethyl 4-acetyl-2,3,6-trimethoxy-5-methylbenzoate.
What is the SMILES notation for ethyl 4-acetyl-2,3,6-trimethoxy-5-methylbenzoate?
The canonical SMILES for ethyl 4-acetyl-2,3,6-trimethoxy-5-methylbenzoate is CCOC(=O)c1c(OC)c(C)c(C(C)=O)c(OC)c1OC.
What is the InChIKey of ethyl 4-acetyl-2,3,6-trimethoxy-5-methylbenzoate?
The InChIKey is DTCJXTAUOKTBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-7-21-15(17)11-12(18-4)8(2)10(9(3)16)13(19-5)14(11)20-6/h7H2,1-6H3.
What are the key properties of ethyl 4-acetyl-2,3,6-trimethoxy-5-methylbenzoate?
ethyl 4-acetyl-2,3,6-trimethoxy-5-methylbenzoate has a molecular weight of 296.32 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2,3,6-trimethoxy-5-methylbenzoate is sourced from PubChem (CID 87118244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).