diethyl (E)-2-(benzylideneamino)non-4-enedioate

C20H27NO4 — CID 20563695

IUPACdiethyl (E)-2-(benzylideneamino)non-4-enedioate
SMILESCCOC(=O)CCC/C=C/CC(/N=C/c1ccccc1)C(=O)OCC
InChIInChI=1S/C20H27NO4/c1-3-24-19(22)15-11-6-5-10-14-18(20(23)25-4-2)21-16-17-12-8-7-9-13-17/h5,7-10,12-13,16,18H,3-4,6,11,14-15H2,1-2H3/b10-5+,21-16+
InChIKeyBGNCNGKFYCYWEF-BXRAMVFESA-N
MW345.44 g/mol
LogP3.72
Rot. Bonds11

About diethyl (E)-2-(benzylideneamino)non-4-enedioate

diethyl (E)-2-(benzylideneamino)non-4-enedioate (PubChem CID 20563695) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is diethyl (E)-2-(benzylideneamino)non-4-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-(benzylideneamino)non-4-enedioate
PubChem CID20563695
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namediethyl (E)-2-(benzylideneamino)non-4-enedioate
SMILESCCOC(=O)CCC/C=C/CC(/N=C/c1ccccc1)C(=O)OCC
InChIInChI=1S/C20H27NO4/c1-3-24-19(22)15-11-6-5-10-14-18(20(23)25-4-2)21-16-17-12-8-7-9-13-17/h5,7-10,12-13,16,18H,3-4,6,11,14-15H2,1-2H3/b10-5+,21-16+
InChIKeyBGNCNGKFYCYWEF-BXRAMVFESA-N
XLogP3.72
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-7-phenylhept-6-enoate
CID 134964924
ethyl 2-(benzylideneamino)-4-cyanobutanoate
CID 11207281
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
ethyl (Z)-9-phenylnon-7-enoate
CID 102272083
ethyl (E)-9-phenylnon-7-enoate
CID 11230728
methyl 2-(benzylideneamino)hexanoate
CID 23074255
ethyl (5Z,7E)-dodeca-5,7-dienoate
CID 14633807
ethyl octadeca-5,10,12-trienoate
CID 71346061
ethyl (2S)-5-amino-3-benzylidene-2-(benzylideneamino)pentanoate
CID 54393496
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (Z)-7-hydroxyhept-5-enoate
CID 10797277

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-(benzylideneamino)non-4-enedioate?
The IUPAC name of diethyl (E)-2-(benzylideneamino)non-4-enedioate (CID 20563695) is diethyl (E)-2-(benzylideneamino)non-4-enedioate.
What is the SMILES notation for diethyl (E)-2-(benzylideneamino)non-4-enedioate?
The canonical SMILES for diethyl (E)-2-(benzylideneamino)non-4-enedioate is CCOC(=O)CCC/C=C/CC(/N=C/c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-(benzylideneamino)non-4-enedioate?
The InChIKey is BGNCNGKFYCYWEF-BXRAMVFESA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-24-19(22)15-11-6-5-10-14-18(20(23)25-4-2)21-16-17-12-8-7-9-13-17/h5,7-10,12-13,16,18H,3-4,6,11,14-15H2,1-2H3/b10-5+,21-16+.
What are the key properties of diethyl (E)-2-(benzylideneamino)non-4-enedioate?
diethyl (E)-2-(benzylideneamino)non-4-enedioate has a molecular weight of 345.44 g/mol, XLogP of 3.72, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-(benzylideneamino)non-4-enedioate is sourced from PubChem (CID 20563695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).