but-2-enedioic acid;2-(cyclododecylideneamino)oxy-N,N-diethylethanamine

C22H40N2O5 — CID 173439122

IUPACbut-2-enedioic acid;2-(cyclododecylideneamino)oxy-N,N-diethylethanamine
SMILESCCN(CC)CCON=C1CCCCCCCCCCC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H36N2O.C4H4O4/c1-3-20(4-2)16-17-21-19-18-14-12-10-8-6-5-7-9-11-13-15-18;5-3(6)1-2-4(7)8/h3-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyMTWNJKFHMFBTMG-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.72
Rot. Bonds8

About but-2-enedioic acid;2-(cyclododecylideneamino)oxy-N,N-diethylethanamine

but-2-enedioic acid;2-(cyclododecylideneamino)oxy-N,N-diethylethanamine (PubChem CID 173439122) has the molecular formula C22H40N2O5 and a molecular weight of 412.57 g/mol. Its IUPAC name is but-2-enedioic acid;2-(cyclododecylideneamino)oxy-N,N-diethylethanamine.

Molecular Properties

Compound Namebut-2-enedioic acid;2-(cyclododecylideneamino)oxy-N,N-diethylethanamine
PubChem CID173439122
Molecular FormulaC22H40N2O5
Molecular Weight412.57 g/mol
Exact Mass412.29
IUPAC Namebut-2-enedioic acid;2-(cyclododecylideneamino)oxy-N,N-diethylethanamine
SMILESCCN(CC)CCON=C1CCCCCCCCCCC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H36N2O.C4H4O4/c1-3-20(4-2)16-17-21-19-18-14-12-10-8-6-5-7-9-11-13-15-18;5-3(6)1-2-4(7)8/h3-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyMTWNJKFHMFBTMG-UHFFFAOYSA-N
XLogP4.72
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.72
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-decoxycyclohexanimine
CID 23466975
(Z)-but-2-enedioic acid;N,N-dimethyl-2-(propan-2-ylideneamino)oxyethanamine
CID 16641113
N-(cycloheptylideneamino)-N',N'-diethylethane-1,2-diamine
CID 95562052
(Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine)
CID 173189051
1-(cyclododecylideneamino)oxy-N,N-diethylpropan-1-amine
CID 20572588
(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 42200566
N,N-diethyl-2-[(E)-1-phenylethylideneamino]oxyethanamine;hydrochloride
CID 117067867
(Z)-but-2-enedioic acid;propanoic acid
CID 88602405
potassium;N,N-diethylethanamine;4-hydroxy-4-oxobut-2-enoate
CID 173150834
4-O-[2-(diethylamino)ethyl] 1-O-pentadecyl (E)-but-2-enedioate
CID 91698954
4-O-[2-(diethylamino)ethyl] 1-O-heptadecyl (E)-but-2-enedioate
CID 91698956
bis((E)-but-2-enedioic acid);(E,2Z)-N-[3-(4-methylpiperazin-1-yl)propoxy]-2-pentylidenecyclohexan-1-imine
CID 50990479

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-(cyclododecylideneamino)oxy-N,N-diethylethanamine?
The IUPAC name of but-2-enedioic acid;2-(cyclododecylideneamino)oxy-N,N-diethylethanamine (CID 173439122) is but-2-enedioic acid;2-(cyclododecylideneamino)oxy-N,N-diethylethanamine.
What is the SMILES notation for but-2-enedioic acid;2-(cyclododecylideneamino)oxy-N,N-diethylethanamine?
The canonical SMILES for but-2-enedioic acid;2-(cyclododecylideneamino)oxy-N,N-diethylethanamine is CCN(CC)CCON=C1CCCCCCCCCCC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-(cyclododecylideneamino)oxy-N,N-diethylethanamine?
The InChIKey is MTWNJKFHMFBTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O.C4H4O4/c1-3-20(4-2)16-17-21-19-18-14-12-10-8-6-5-7-9-11-13-15-18;5-3(6)1-2-4(7)8/h3-17H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-(cyclododecylideneamino)oxy-N,N-diethylethanamine?
but-2-enedioic acid;2-(cyclododecylideneamino)oxy-N,N-diethylethanamine has a molecular weight of 412.57 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-(cyclododecylideneamino)oxy-N,N-diethylethanamine is sourced from PubChem (CID 173439122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).