methyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate

C16H22O5 — CID 11119951

IUPACmethyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate
SMILESCOC(=O)c1c(C)c(CCC(C)=O)c(OC)c(C)c1OC
InChIInChI=1S/C16H22O5/c1-9(17)7-8-12-10(2)13(16(18)21-6)15(20-5)11(3)14(12)19-4/h7-8H2,1-6H3
InChIKeyHBTPQUVPLQIDPL-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.63
Rot. Bonds6

About methyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate

methyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate (PubChem CID 11119951) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate.

Molecular Properties

Compound Namemethyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate
PubChem CID11119951
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namemethyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate
SMILESCOC(=O)c1c(C)c(CCC(C)=O)c(OC)c(C)c1OC
InChIInChI=1S/C16H22O5/c1-9(17)7-8-12-10(2)13(16(18)21-6)15(20-5)11(3)14(12)19-4/h7-8H2,1-6H3
InChIKeyHBTPQUVPLQIDPL-UHFFFAOYSA-N
XLogP2.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3,4,5-tetramethoxy-6-methylphenyl)butan-2-one
CID 88733446
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 116927740
methyl 5-[(2,4-dimethoxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-2,4-dihydroxy-3,6-dimethylbenzoate
CID 10670370
4-(2-bromo-5-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 11572987
4-(2,3,5,6-tetrabromo-4-methoxyphenyl)butan-2-one
CID 15890570
3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propanoic acid
CID 22943714
1,4-dimethoxy-2,3,5-trimethyl-6-(3-methylbut-3-enyl)benzene
CID 15837165
methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate
CID 50883037
methyl 5-chloro-2,4-dimethoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate
CID 10903069
3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid
CID 117393987
trimethyl 2-methoxy-4-methylbenzene-1,3,5-tricarboxylate
CID 173058524
methyl 3-methoxy-4,5-dimethylthiophene-2-carboxylate
CID 14154178

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate?
The IUPAC name of methyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate (CID 11119951) is methyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate.
What is the SMILES notation for methyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate?
The canonical SMILES for methyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate is COC(=O)c1c(C)c(CCC(C)=O)c(OC)c(C)c1OC.
What is the InChIKey of methyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate?
The InChIKey is HBTPQUVPLQIDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-9(17)7-8-12-10(2)13(16(18)21-6)15(20-5)11(3)14(12)19-4/h7-8H2,1-6H3.
What are the key properties of methyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate?
methyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate has a molecular weight of 294.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate is sourced from PubChem (CID 11119951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).