(Z)-but-2-enedioic acid;N,N-dimethyl-2-(propan-2-ylideneamino)oxyethanamine

C11H20N2O5 — CID 16641113

IUPAC(Z)-but-2-enedioic acid;N,N-dimethyl-2-(propan-2-ylideneamino)oxyethanamine
SMILESCC(C)=NOCCN(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C7H16N2O.C4H4O4/c1-7(2)8-10-6-5-9(3)4;5-3(6)1-2-4(7)8/h5-6H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBEOYCTTWQNMUNG-BTJKTKAUSA-N
MW260.29 g/mol
LogP0.67
Rot. Bonds6

About (Z)-but-2-enedioic acid;N,N-dimethyl-2-(propan-2-ylideneamino)oxyethanamine

(Z)-but-2-enedioic acid;N,N-dimethyl-2-(propan-2-ylideneamino)oxyethanamine (PubChem CID 16641113) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N,N-dimethyl-2-(propan-2-ylideneamino)oxyethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N,N-dimethyl-2-(propan-2-ylideneamino)oxyethanamine
PubChem CID16641113
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name(Z)-but-2-enedioic acid;N,N-dimethyl-2-(propan-2-ylideneamino)oxyethanamine
SMILESCC(C)=NOCCN(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C7H16N2O.C4H4O4/c1-7(2)8-10-6-5-9(3)4;5-3(6)1-2-4(7)8/h5-6H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBEOYCTTWQNMUNG-BTJKTKAUSA-N
XLogP0.67
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.67
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

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(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate
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4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid
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5-[2-(dimethylamino)ethoxycarbonyl]hexa-2,5-dienoic acid
CID 54392979
2-(dimethylamino)ethyl 2-methylpent-2-enoate
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CID 58685021
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CID 89442730

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N,N-dimethyl-2-(propan-2-ylideneamino)oxyethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;N,N-dimethyl-2-(propan-2-ylideneamino)oxyethanamine (CID 16641113) is (Z)-but-2-enedioic acid;N,N-dimethyl-2-(propan-2-ylideneamino)oxyethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N,N-dimethyl-2-(propan-2-ylideneamino)oxyethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;N,N-dimethyl-2-(propan-2-ylideneamino)oxyethanamine is CC(C)=NOCCN(C)C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N,N-dimethyl-2-(propan-2-ylideneamino)oxyethanamine?
The InChIKey is BEOYCTTWQNMUNG-BTJKTKAUSA-N. The full InChI is InChI=1S/C7H16N2O.C4H4O4/c1-7(2)8-10-6-5-9(3)4;5-3(6)1-2-4(7)8/h5-6H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N,N-dimethyl-2-(propan-2-ylideneamino)oxyethanamine?
(Z)-but-2-enedioic acid;N,N-dimethyl-2-(propan-2-ylideneamino)oxyethanamine has a molecular weight of 260.29 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N,N-dimethyl-2-(propan-2-ylideneamino)oxyethanamine is sourced from PubChem (CID 16641113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).