diethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate

C25H45NO5 — CID 23466293

IUPACdiethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate
SMILESCCOC(=O)CCCCCCC(NCCC(=O)CCCC1CCCCC1)C(=O)OCC
InChIInChI=1S/C25H45NO5/c1-3-30-24(28)18-11-6-5-10-17-23(25(29)31-4-2)26-20-19-22(27)16-12-15-21-13-8-7-9-14-21/h21,23,26H,3-20H2,1-2H3
InChIKeyJMDYWQICUQVJGJ-UHFFFAOYSA-N
MW439.64 g/mol
LogP5.12
Rot. Bonds18

About diethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate

diethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate (PubChem CID 23466293) has the molecular formula C25H45NO5 and a molecular weight of 439.64 g/mol. Its IUPAC name is diethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate.

Molecular Properties

Compound Namediethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate
PubChem CID23466293
Molecular FormulaC25H45NO5
Molecular Weight439.64 g/mol
Exact Mass439.33
IUPAC Namediethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate
SMILESCCOC(=O)CCCCCCC(NCCC(=O)CCCC1CCCCC1)C(=O)OCC
InChIInChI=1S/C25H45NO5/c1-3-30-24(28)18-11-6-5-10-17-23(25(29)31-4-2)26-20-19-22(27)16-12-15-21-13-8-7-9-14-21/h21,23,26H,3-20H2,1-2H3
InChIKeyJMDYWQICUQVJGJ-UHFFFAOYSA-N
XLogP5.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(3-cyclohexyl-3-hydroxypropyl)amino]nonanedioate
CID 3017623
ethyl 6-cyclohexyl-3-oxohexanoate
CID 101146928
1-cyclopentylhenicosan-4-one
CID 521722
diethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate
CID 20563076
diethyl (Z)-2-[(3-cyclohexyl-3-oxopropyl)amino]non-4-enedioate
CID 70516181
ethyl 2-(2-cyclopropylethylamino)pentanoate
CID 79040275
ethyl 8-cyclohexyl-8-oxooctanoate
CID 24727431
diethyl 2-methylicosanedioate
CID 87117877
diethyl 2-methyltridecanedioate
CID 87116359
8-cyclohexyloctan-4-one
CID 143863986
ethyl 3-(2-cyclohexylethylamino)propanoate
CID 60920953
diethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate
CID 20531207

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate?
The IUPAC name of diethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate (CID 23466293) is diethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate.
What is the SMILES notation for diethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate?
The canonical SMILES for diethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate is CCOC(=O)CCCCCCC(NCCC(=O)CCCC1CCCCC1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate?
The InChIKey is JMDYWQICUQVJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO5/c1-3-30-24(28)18-11-6-5-10-17-23(25(29)31-4-2)26-20-19-22(27)16-12-15-21-13-8-7-9-14-21/h21,23,26H,3-20H2,1-2H3.
What are the key properties of diethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate?
diethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate has a molecular weight of 439.64 g/mol, XLogP of 5.12, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate is sourced from PubChem (CID 23466293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).