11-[(4-ethoxy-4-oxobutan-2-ylidene)amino]undecanoic acid

C17H31NO4 — CID 56609518

IUPAC11-[(4-ethoxy-4-oxobutan-2-ylidene)amino]undecanoic acid
SMILESCCOC(=O)C/C(C)=N/CCCCCCCCCCC(=O)O
InChIInChI=1S/C17H31NO4/c1-3-22-17(21)14-15(2)18-13-11-9-7-5-4-6-8-10-12-16(19)20/h3-14H2,1-2H3,(H,19,20)/b18-15+
InChIKeyFGMAPEYGXJYNNK-OBGWFSINSA-N
MW313.44 g/mol
LogP4.00
Rot. Bonds14

About 11-[(4-ethoxy-4-oxobutan-2-ylidene)amino]undecanoic acid

11-[(4-ethoxy-4-oxobutan-2-ylidene)amino]undecanoic acid (PubChem CID 56609518) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is 11-[(4-ethoxy-4-oxobutan-2-ylidene)amino]undecanoic acid.

Molecular Properties

Compound Name11-[(4-ethoxy-4-oxobutan-2-ylidene)amino]undecanoic acid
PubChem CID56609518
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Name11-[(4-ethoxy-4-oxobutan-2-ylidene)amino]undecanoic acid
SMILESCCOC(=O)C/C(C)=N/CCCCCCCCCCC(=O)O
InChIInChI=1S/C17H31NO4/c1-3-22-17(21)14-15(2)18-13-11-9-7-5-4-6-8-10-12-16(19)20/h3-14H2,1-2H3,(H,19,20)/b18-15+
InChIKeyFGMAPEYGXJYNNK-OBGWFSINSA-N
XLogP4.00
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-dimethylazanium
CID 7058665
23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
ethyl octanoate;octanoic acid
CID 18625122
propyl 3-butyliminobutanoate
CID 19796782
ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide
CID 110930117
diethyl decanedioate;propanedioic acid
CID 174518023
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
9-(3-ethoxy-3-oxopropoxy)-9-oxononanoic acid
CID 152519011
6-(diaminomethylideneamino)hexanoic acid;methyl 2-(diaminomethylideneamino)acetate
CID 87620190
diethyl 3,16-dioxooctadecanedioate
CID 23533061
ethyl 6-nitrosohexanoate
CID 123851360

Frequently Asked Questions

What is the IUPAC name of 11-[(4-ethoxy-4-oxobutan-2-ylidene)amino]undecanoic acid?
The IUPAC name of 11-[(4-ethoxy-4-oxobutan-2-ylidene)amino]undecanoic acid (CID 56609518) is 11-[(4-ethoxy-4-oxobutan-2-ylidene)amino]undecanoic acid.
What is the SMILES notation for 11-[(4-ethoxy-4-oxobutan-2-ylidene)amino]undecanoic acid?
The canonical SMILES for 11-[(4-ethoxy-4-oxobutan-2-ylidene)amino]undecanoic acid is CCOC(=O)C/C(C)=N/CCCCCCCCCCC(=O)O.
What is the InChIKey of 11-[(4-ethoxy-4-oxobutan-2-ylidene)amino]undecanoic acid?
The InChIKey is FGMAPEYGXJYNNK-OBGWFSINSA-N. The full InChI is InChI=1S/C17H31NO4/c1-3-22-17(21)14-15(2)18-13-11-9-7-5-4-6-8-10-12-16(19)20/h3-14H2,1-2H3,(H,19,20)/b18-15+.
What are the key properties of 11-[(4-ethoxy-4-oxobutan-2-ylidene)amino]undecanoic acid?
11-[(4-ethoxy-4-oxobutan-2-ylidene)amino]undecanoic acid has a molecular weight of 313.44 g/mol, XLogP of 4.00, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-ethoxy-4-oxobutan-2-ylidene)amino]undecanoic acid is sourced from PubChem (CID 56609518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).