ethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine

C17H27NO4 — CID 143136874

IUPACethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine
SMILESCCOC(=O)CCCC(=O)c1ccc(OC)c(C)c1C.CN
InChIInChI=1S/C16H22O4.CH5N/c1-5-20-16(18)8-6-7-14(17)13-9-10-15(19-4)12(3)11(13)2;1-2/h9-10H,5-8H2,1-4H3;2H2,1H3
InChIKeyQNLYLUNRXJCFHB-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.80
Rot. Bonds7

About ethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine

ethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine (PubChem CID 143136874) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is ethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine.

Molecular Properties

Compound Nameethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine
PubChem CID143136874
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Nameethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine
SMILESCCOC(=O)CCCC(=O)c1ccc(OC)c(C)c1C.CN
InChIInChI=1S/C16H22O4.CH5N/c1-5-20-16(18)8-6-7-14(17)13-9-10-15(19-4)12(3)11(13)2;1-2/h9-10H,5-8H2,1-4H3;2H2,1H3
InChIKeyQNLYLUNRXJCFHB-UHFFFAOYSA-N
XLogP2.80
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 8-(2,4-dimethoxyphenyl)-8-oxooctanoate
CID 24727597
2-amino-1-(4-methoxy-2,3-dimethylphenyl)ethanone
CID 82281637
2-methoxy-1-(4-methoxy-2,3-dimethylphenyl)ethanone
CID 82053664
1-(2-hydroxy-4-methoxy-3-methylphenyl)butan-1-one
CID 13287046
3-amino-1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one
CID 116915741
ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
CID 24727690
5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid
CID 82266372
ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate
CID 146005764
1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one
CID 82494135
3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal
CID 82470279
ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate
CID 21243225
ethyl 5-(2,3,4-trimethoxyphenyl)pentanoate
CID 144536169

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine?
The IUPAC name of ethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine (CID 143136874) is ethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine.
What is the SMILES notation for ethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine?
The canonical SMILES for ethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine is CCOC(=O)CCCC(=O)c1ccc(OC)c(C)c1C.CN.
What is the InChIKey of ethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine?
The InChIKey is QNLYLUNRXJCFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.CH5N/c1-5-20-16(18)8-6-7-14(17)13-9-10-15(19-4)12(3)11(13)2;1-2/h9-10H,5-8H2,1-4H3;2H2,1H3.
What are the key properties of ethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine?
ethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine has a molecular weight of 309.41 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine is sourced from PubChem (CID 143136874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).