ethyl 3-(azepan-1-yl)-3,6-dimethylheptanoate

C17H33NO2 — CID 64527819

IUPACethyl 3-(azepan-1-yl)-3,6-dimethylheptanoate
SMILESCCOC(=O)CC(C)(CCC(C)C)N1CCCCCC1
InChIInChI=1S/C17H33NO2/c1-5-20-16(19)14-17(4,11-10-15(2)3)18-12-8-6-7-9-13-18/h15H,5-14H2,1-4H3
InChIKeyJFTIMTSUEWZWKH-UHFFFAOYSA-N
MW283.46 g/mol
LogP4.01
Rot. Bonds7

About ethyl 3-(azepan-1-yl)-3,6-dimethylheptanoate

ethyl 3-(azepan-1-yl)-3,6-dimethylheptanoate (PubChem CID 64527819) has the molecular formula C17H33NO2 and a molecular weight of 283.46 g/mol. Its IUPAC name is ethyl 3-(azepan-1-yl)-3,6-dimethylheptanoate.

Molecular Properties

Compound Nameethyl 3-(azepan-1-yl)-3,6-dimethylheptanoate
PubChem CID64527819
Molecular FormulaC17H33NO2
Molecular Weight283.46 g/mol
Exact Mass283.25
IUPAC Nameethyl 3-(azepan-1-yl)-3,6-dimethylheptanoate
SMILESCCOC(=O)CC(C)(CCC(C)C)N1CCCCCC1
InChIInChI=1S/C17H33NO2/c1-5-20-16(19)14-17(4,11-10-15(2)3)18-12-8-6-7-9-13-18/h15H,5-14H2,1-4H3
InChIKeyJFTIMTSUEWZWKH-UHFFFAOYSA-N
XLogP4.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3,6-dimethyl-3-(4-methylpiperazin-1-yl)heptanoate
CID 65421872
ethyl 3-methyl-3-pyrrolidin-1-ylpentanoate
CID 64529180
ethyl 5-methyl-3-(2-methylpropyl)-3-piperidin-1-ylhexanoate
CID 114866823
ethyl 3-hydroxy-3,6-dimethylheptanoate
CID 62395041
ethyl 3-hydroxy-3,7-dimethyloctanoate
CID 3020061
ethyl 3-methyl-3-morpholin-4-ylpentanoate
CID 64528777
3-(azepan-1-yl)-3-methylhexanoic acid
CID 64527906
ethyl 3,6-dimethyl-3-(propylamino)heptanoate
CID 65235736
bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-piperidin-1-ylhenicosanedioate
CID 164735886
3-methyl-3-pyrrolidin-1-ylhexanoic acid
CID 64528524
ethyl 4-piperidin-1-ylpentanoate
CID 67188448
ethyl 3,3-diphenyl-3-piperidin-1-ylpropanoate
CID 10172125

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(azepan-1-yl)-3,6-dimethylheptanoate?
The IUPAC name of ethyl 3-(azepan-1-yl)-3,6-dimethylheptanoate (CID 64527819) is ethyl 3-(azepan-1-yl)-3,6-dimethylheptanoate.
What is the SMILES notation for ethyl 3-(azepan-1-yl)-3,6-dimethylheptanoate?
The canonical SMILES for ethyl 3-(azepan-1-yl)-3,6-dimethylheptanoate is CCOC(=O)CC(C)(CCC(C)C)N1CCCCCC1.
What is the InChIKey of ethyl 3-(azepan-1-yl)-3,6-dimethylheptanoate?
The InChIKey is JFTIMTSUEWZWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2/c1-5-20-16(19)14-17(4,11-10-15(2)3)18-12-8-6-7-9-13-18/h15H,5-14H2,1-4H3.
What are the key properties of ethyl 3-(azepan-1-yl)-3,6-dimethylheptanoate?
ethyl 3-(azepan-1-yl)-3,6-dimethylheptanoate has a molecular weight of 283.46 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(azepan-1-yl)-3,6-dimethylheptanoate is sourced from PubChem (CID 64527819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).