diethyl (E)-2-[(Z)-(1-amino-6-hydroxy-2,2-dimethylhexylidene)amino]oxybut-2-enedioate

C16H28N2O6 — CID 58798965

IUPACdiethyl (E)-2-[(Z)-(1-amino-6-hydroxy-2,2-dimethylhexylidene)amino]oxybut-2-enedioate
SMILESCCOC(=O)/C=C(/O/N=C(\N)C(C)(C)CCCCO)C(=O)OCC
InChIInChI=1S/C16H28N2O6/c1-5-22-13(20)11-12(14(21)23-6-2)24-18-15(17)16(3,4)9-7-8-10-19/h11,19H,5-10H2,1-4H3,(H2,17,18)/b12-11+
InChIKeyODKKKDPZCNDTJD-VAWYXSNFSA-N
MW344.41 g/mol
LogP1.47
Rot. Bonds11

About diethyl (E)-2-[(Z)-(1-amino-6-hydroxy-2,2-dimethylhexylidene)amino]oxybut-2-enedioate

diethyl (E)-2-[(Z)-(1-amino-6-hydroxy-2,2-dimethylhexylidene)amino]oxybut-2-enedioate (PubChem CID 58798965) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is diethyl (E)-2-[(Z)-(1-amino-6-hydroxy-2,2-dimethylhexylidene)amino]oxybut-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-[(Z)-(1-amino-6-hydroxy-2,2-dimethylhexylidene)amino]oxybut-2-enedioate
PubChem CID58798965
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Namediethyl (E)-2-[(Z)-(1-amino-6-hydroxy-2,2-dimethylhexylidene)amino]oxybut-2-enedioate
SMILESCCOC(=O)/C=C(/O/N=C(\N)C(C)(C)CCCCO)C(=O)OCC
InChIInChI=1S/C16H28N2O6/c1-5-22-13(20)11-12(14(21)23-6-2)24-18-15(17)16(3,4)9-7-8-10-19/h11,19H,5-10H2,1-4H3,(H2,17,18)/b12-11+
InChIKeyODKKKDPZCNDTJD-VAWYXSNFSA-N
XLogP1.47
TPSA120.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze diethyl (E)-2-[(Z)-(1-amino-6-hydroxy-2,2-dimethylhexylidene)amino]oxybut-2-enedioate with MolForge

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Related Compounds

ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
diethyl (E)-2-[[amino-[1-(2-hydroxyethoxy)cyclopentyl]methylidene]amino]oxybut-2-enedioate
CID 86617179
diethyl (Z)-2-[[amino-[1-(2-hydroxyethoxy)cyclopentyl]methylidene]amino]oxybut-2-enedioate
CID 173146340
6-hydroxy-2,2-dimethylhexanamide
CID 21402976
diethyl (E)-2-propoxybut-2-enedioate
CID 177435728
ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751
diethyl (E)-2-(2-aminoethoxy)but-2-enedioate
CID 140999898
diethyl (E)-2-(2-methylprop-2-enoyloxy)but-2-enedioate
CID 175510015
ethyl 3,12-dihydroxydodec-2-enoate
CID 146242205
ethyl 2,2-difluoro-12-hydroxydodecanoate
CID 15076440
ethyl (Z)-4,4,4-trifluoro-3-iodobut-2-enoate
CID 10870101
1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate
CID 54364251

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-[(Z)-(1-amino-6-hydroxy-2,2-dimethylhexylidene)amino]oxybut-2-enedioate?
The IUPAC name of diethyl (E)-2-[(Z)-(1-amino-6-hydroxy-2,2-dimethylhexylidene)amino]oxybut-2-enedioate (CID 58798965) is diethyl (E)-2-[(Z)-(1-amino-6-hydroxy-2,2-dimethylhexylidene)amino]oxybut-2-enedioate.
What is the SMILES notation for diethyl (E)-2-[(Z)-(1-amino-6-hydroxy-2,2-dimethylhexylidene)amino]oxybut-2-enedioate?
The canonical SMILES for diethyl (E)-2-[(Z)-(1-amino-6-hydroxy-2,2-dimethylhexylidene)amino]oxybut-2-enedioate is CCOC(=O)/C=C(/O/N=C(\N)C(C)(C)CCCCO)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-[(Z)-(1-amino-6-hydroxy-2,2-dimethylhexylidene)amino]oxybut-2-enedioate?
The InChIKey is ODKKKDPZCNDTJD-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H28N2O6/c1-5-22-13(20)11-12(14(21)23-6-2)24-18-15(17)16(3,4)9-7-8-10-19/h11,19H,5-10H2,1-4H3,(H2,17,18)/b12-11+.
What are the key properties of diethyl (E)-2-[(Z)-(1-amino-6-hydroxy-2,2-dimethylhexylidene)amino]oxybut-2-enedioate?
diethyl (E)-2-[(Z)-(1-amino-6-hydroxy-2,2-dimethylhexylidene)amino]oxybut-2-enedioate has a molecular weight of 344.41 g/mol, XLogP of 1.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-[(Z)-(1-amino-6-hydroxy-2,2-dimethylhexylidene)amino]oxybut-2-enedioate is sourced from PubChem (CID 58798965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).