2-[(dibutylamino)methylidene]butanoic acid

C13H25NO2 — CID 57183432

IUPAC2-[(dibutylamino)methylidene]butanoic acid
SMILESCCCCN(C=C(CC)C(=O)O)CCCC
InChIInChI=1S/C13H25NO2/c1-4-7-9-14(10-8-5-2)11-12(6-3)13(15)16/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyCGXIHYMAKROCOO-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.27
Rot. Bonds9

About 2-[(dibutylamino)methylidene]butanoic acid

2-[(dibutylamino)methylidene]butanoic acid (PubChem CID 57183432) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-[(dibutylamino)methylidene]butanoic acid.

Molecular Properties

Compound Name2-[(dibutylamino)methylidene]butanoic acid
PubChem CID57183432
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-[(dibutylamino)methylidene]butanoic acid
SMILESCCCCN(C=C(CC)C(=O)O)CCCC
InChIInChI=1S/C13H25NO2/c1-4-7-9-14(10-8-5-2)11-12(6-3)13(15)16/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyCGXIHYMAKROCOO-UHFFFAOYSA-N
XLogP3.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(dibutylamino)methylidene]butanoic acid?
The IUPAC name of 2-[(dibutylamino)methylidene]butanoic acid (CID 57183432) is 2-[(dibutylamino)methylidene]butanoic acid.
What is the SMILES notation for 2-[(dibutylamino)methylidene]butanoic acid?
The canonical SMILES for 2-[(dibutylamino)methylidene]butanoic acid is CCCCN(C=C(CC)C(=O)O)CCCC.
What is the InChIKey of 2-[(dibutylamino)methylidene]butanoic acid?
The InChIKey is CGXIHYMAKROCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-7-9-14(10-8-5-2)11-12(6-3)13(15)16/h11H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 2-[(dibutylamino)methylidene]butanoic acid?
2-[(dibutylamino)methylidene]butanoic acid has a molecular weight of 227.35 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dibutylamino)methylidene]butanoic acid is sourced from PubChem (CID 57183432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).