diethyl (Z)-2-[(3-cyclohexyl-3-oxopropyl)amino]non-4-enedioate

C22H37NO5 — CID 70516181

IUPACdiethyl (Z)-2-[(3-cyclohexyl-3-oxopropyl)amino]non-4-enedioate
SMILESCCOC(=O)CCC/C=C\CC(NCCC(=O)C1CCCCC1)C(=O)OCC
InChIInChI=1S/C22H37NO5/c1-3-27-21(25)15-11-6-5-10-14-19(22(26)28-4-2)23-17-16-20(24)18-12-8-7-9-13-18/h5,10,18-19,23H,3-4,6-9,11-17H2,1-2H3/b10-5-
InChIKeyDPWOXFIWWXDQSZ-YHYXMXQVSA-N
MW395.54 g/mol
LogP3.73
Rot. Bonds14

About diethyl (Z)-2-[(3-cyclohexyl-3-oxopropyl)amino]non-4-enedioate

diethyl (Z)-2-[(3-cyclohexyl-3-oxopropyl)amino]non-4-enedioate (PubChem CID 70516181) has the molecular formula C22H37NO5 and a molecular weight of 395.54 g/mol. Its IUPAC name is diethyl (Z)-2-[(3-cyclohexyl-3-oxopropyl)amino]non-4-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[(3-cyclohexyl-3-oxopropyl)amino]non-4-enedioate
PubChem CID70516181
Molecular FormulaC22H37NO5
Molecular Weight395.54 g/mol
Exact Mass395.27
IUPAC Namediethyl (Z)-2-[(3-cyclohexyl-3-oxopropyl)amino]non-4-enedioate
SMILESCCOC(=O)CCC/C=C\CC(NCCC(=O)C1CCCCC1)C(=O)OCC
InChIInChI=1S/C22H37NO5/c1-3-27-21(25)15-11-6-5-10-14-19(22(26)28-4-2)23-17-16-20(24)18-12-8-7-9-13-18/h5,10,18-19,23H,3-4,6-9,11-17H2,1-2H3/b10-5-
InChIKeyDPWOXFIWWXDQSZ-YHYXMXQVSA-N
XLogP3.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(3-hydroxy-3,4-dimethyloctyl)amino]non-4-enedioate
CID 54442044
ethyl 8-cyclohexyl-8-oxooctanoate
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ethyl (E)-7-[(3-cyclohexyl-3-hydroxypropyl)amino]-8-ethoxy-8-sulfanylideneoct-4-enoate
CID 154476249
diethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate
CID 23466293
ethyl 7-[[(3-cyclohexyl-3-oxopropyl)amino]-ethoxycarbonylamino]heptanoate
CID 13053896
diethyl 2-[(3-cyclohexyl-3-hydroxypropyl)amino]nonanedioate
CID 3017623
ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64670192
ethyl (E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 143719644
ethyl (Z)-7-hydroxyhept-5-enoate
CID 10797277
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl (5Z,7E)-dodeca-5,7-dienoate
CID 14633807
ethyl octadec-8-enoate
CID 71350628

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[(3-cyclohexyl-3-oxopropyl)amino]non-4-enedioate?
The IUPAC name of diethyl (Z)-2-[(3-cyclohexyl-3-oxopropyl)amino]non-4-enedioate (CID 70516181) is diethyl (Z)-2-[(3-cyclohexyl-3-oxopropyl)amino]non-4-enedioate.
What is the SMILES notation for diethyl (Z)-2-[(3-cyclohexyl-3-oxopropyl)amino]non-4-enedioate?
The canonical SMILES for diethyl (Z)-2-[(3-cyclohexyl-3-oxopropyl)amino]non-4-enedioate is CCOC(=O)CCC/C=C\CC(NCCC(=O)C1CCCCC1)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-[(3-cyclohexyl-3-oxopropyl)amino]non-4-enedioate?
The InChIKey is DPWOXFIWWXDQSZ-YHYXMXQVSA-N. The full InChI is InChI=1S/C22H37NO5/c1-3-27-21(25)15-11-6-5-10-14-19(22(26)28-4-2)23-17-16-20(24)18-12-8-7-9-13-18/h5,10,18-19,23H,3-4,6-9,11-17H2,1-2H3/b10-5-.
What are the key properties of diethyl (Z)-2-[(3-cyclohexyl-3-oxopropyl)amino]non-4-enedioate?
diethyl (Z)-2-[(3-cyclohexyl-3-oxopropyl)amino]non-4-enedioate has a molecular weight of 395.54 g/mol, XLogP of 3.73, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-[(3-cyclohexyl-3-oxopropyl)amino]non-4-enedioate is sourced from PubChem (CID 70516181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).