3-(dibutylcarbamoyl)but-3-enoic acid

C13H23NO3 — CID 54154977

IUPAC3-(dibutylcarbamoyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)N(CCCC)CCCC
InChIInChI=1S/C13H23NO3/c1-4-6-8-14(9-7-5-2)13(17)11(3)10-12(15)16/h3-10H2,1-2H3,(H,15,16)
InChIKeyOKJYOJOJQCZSKL-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.45
Rot. Bonds9

About 3-(dibutylcarbamoyl)but-3-enoic acid

3-(dibutylcarbamoyl)but-3-enoic acid (PubChem CID 54154977) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-(dibutylcarbamoyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(dibutylcarbamoyl)but-3-enoic acid
PubChem CID54154977
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-(dibutylcarbamoyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)N(CCCC)CCCC
InChIInChI=1S/C13H23NO3/c1-4-6-8-14(9-7-5-2)13(17)11(3)10-12(15)16/h3-10H2,1-2H3,(H,15,16)
InChIKeyOKJYOJOJQCZSKL-UHFFFAOYSA-N
XLogP2.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.45
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 3-(dibutylcarbamoyl)but-3-enoic acid?
The IUPAC name of 3-(dibutylcarbamoyl)but-3-enoic acid (CID 54154977) is 3-(dibutylcarbamoyl)but-3-enoic acid.
What is the SMILES notation for 3-(dibutylcarbamoyl)but-3-enoic acid?
The canonical SMILES for 3-(dibutylcarbamoyl)but-3-enoic acid is C=C(CC(=O)O)C(=O)N(CCCC)CCCC.
What is the InChIKey of 3-(dibutylcarbamoyl)but-3-enoic acid?
The InChIKey is OKJYOJOJQCZSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-6-8-14(9-7-5-2)13(17)11(3)10-12(15)16/h3-10H2,1-2H3,(H,15,16).
What are the key properties of 3-(dibutylcarbamoyl)but-3-enoic acid?
3-(dibutylcarbamoyl)but-3-enoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylcarbamoyl)but-3-enoic acid is sourced from PubChem (CID 54154977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).