4-carboxy-N,N-diethylpent-4-en-1-amine oxide

C10H19NO3 — CID 54350790

IUPAC4-carboxy-N,N-diethylpent-4-en-1-amine oxide
SMILESC=C(CCC[N+]([O-])(CC)CC)C(=O)O
InChIInChI=1S/C10H19NO3/c1-4-11(14,5-2)8-6-7-9(3)10(12)13/h3-8H2,1-2H3,(H,12,13)
InChIKeyUFPGDACWVNMHNR-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.76
Rot. Bonds7

About 4-carboxy-N,N-diethylpent-4-en-1-amine oxide

4-carboxy-N,N-diethylpent-4-en-1-amine oxide (PubChem CID 54350790) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-carboxy-N,N-diethylpent-4-en-1-amine oxide.

Molecular Properties

Compound Name4-carboxy-N,N-diethylpent-4-en-1-amine oxide
PubChem CID54350790
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name4-carboxy-N,N-diethylpent-4-en-1-amine oxide
SMILESC=C(CCC[N+]([O-])(CC)CC)C(=O)O
InChIInChI=1S/C10H19NO3/c1-4-11(14,5-2)8-6-7-9(3)10(12)13/h3-8H2,1-2H3,(H,12,13)
InChIKeyUFPGDACWVNMHNR-UHFFFAOYSA-N
XLogP1.76
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-methylidenehexanoic acid;zinc
CID 174824467
2-methylidenebutanoic acid;2-methylidenehexanoic acid
CID 87730844
ethane;2-methylidenehexanoic acid
CID 162072915
2,11-dimethylidenedodecanedioic acid
CID 20542368
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
magnesium;hydride;2-methylideneheptanoic acid
CID 174921756
2-methylidene-7-oxooctanoic acid
CID 87625234
2-methylidenepentanoic acid;hydrate
CID 88770361
(7R)-7-hydroxy-2-methylideneoctanoic acid
CID 158070673
5-chloro-2-methylidenepentanoic acid
CID 10953677
8-hydroxy-2-methylidenenonanoic acid
CID 54254175
6-(ethylamino)-2-methylidenehexanoic acid
CID 22731125

Frequently Asked Questions

What is the IUPAC name of 4-carboxy-N,N-diethylpent-4-en-1-amine oxide?
The IUPAC name of 4-carboxy-N,N-diethylpent-4-en-1-amine oxide (CID 54350790) is 4-carboxy-N,N-diethylpent-4-en-1-amine oxide.
What is the SMILES notation for 4-carboxy-N,N-diethylpent-4-en-1-amine oxide?
The canonical SMILES for 4-carboxy-N,N-diethylpent-4-en-1-amine oxide is C=C(CCC[N+]([O-])(CC)CC)C(=O)O.
What is the InChIKey of 4-carboxy-N,N-diethylpent-4-en-1-amine oxide?
The InChIKey is UFPGDACWVNMHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-4-11(14,5-2)8-6-7-9(3)10(12)13/h3-8H2,1-2H3,(H,12,13).
What are the key properties of 4-carboxy-N,N-diethylpent-4-en-1-amine oxide?
4-carboxy-N,N-diethylpent-4-en-1-amine oxide has a molecular weight of 201.27 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-N,N-diethylpent-4-en-1-amine oxide is sourced from PubChem (CID 54350790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).