methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate

C14H18O5 — CID 116919180

IUPACmethyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc(OC)c(OC)cc1C
InChIInChI=1S/C14H18O5/c1-9-7-12(17-2)13(18-3)8-10(9)11(15)5-6-14(16)19-4/h7-8H,5-6H2,1-4H3
InChIKeySAYFVFVXVWBDAO-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.15
Rot. Bonds6

About methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate

methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate (PubChem CID 116919180) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
PubChem CID116919180
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namemethyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc(OC)c(OC)cc1C
InChIInChI=1S/C14H18O5/c1-9-7-12(17-2)13(18-3)8-10(9)11(15)5-6-14(16)19-4/h7-8H,5-6H2,1-4H3
InChIKeySAYFVFVXVWBDAO-UHFFFAOYSA-N
XLogP2.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one
CID 98015233
1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione
CID 116919445
methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
CID 82552645
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
CID 94686157
methyl 4-(4,5-dichloro-2-methoxyphenyl)-4-oxobutanoate
CID 82553971
4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
CID 82049173
3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one
CID 116915618
methyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate
CID 82553262
2-(cyclopropylamino)-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 98784307
4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid
CID 116918432
1-(4,5-dimethoxy-2-methylphenyl)-2-(2-methylphenyl)ethanone
CID 43626555

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate (CID 116919180) is methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate is COC(=O)CCC(=O)c1cc(OC)c(OC)cc1C.
What is the InChIKey of methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate?
The InChIKey is SAYFVFVXVWBDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-9-7-12(17-2)13(18-3)8-10(9)11(15)5-6-14(16)19-4/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate?
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate has a molecular weight of 266.29 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 116919180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).