3-(diethylcarbamoyl)but-3-enoic acid

C9H15NO3 — CID 21489709

IUPAC3-(diethylcarbamoyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)N(CC)CC
InChIInChI=1S/C9H15NO3/c1-4-10(5-2)9(13)7(3)6-8(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKeyHXQOIUDCBSJIJL-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.89
Rot. Bonds5

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

3-(diethylcarbamoyl)but-3-enoic acid (PubChem CID 21489709) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-(diethylcarbamoyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(diethylcarbamoyl)but-3-enoic acid
PubChem CID21489709
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-(diethylcarbamoyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)N(CC)CC
InChIInChI=1S/C9H15NO3/c1-4-10(5-2)9(13)7(3)6-8(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKeyHXQOIUDCBSJIJL-UHFFFAOYSA-N
XLogP0.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.89
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-(diethylcarbamoyl)but-3-enoic acid?
The IUPAC name of 3-(diethylcarbamoyl)but-3-enoic acid (CID 21489709) is 3-(diethylcarbamoyl)but-3-enoic acid.
What is the SMILES notation for 3-(diethylcarbamoyl)but-3-enoic acid?
The canonical SMILES for 3-(diethylcarbamoyl)but-3-enoic acid is C=C(CC(=O)O)C(=O)N(CC)CC.
What is the InChIKey of 3-(diethylcarbamoyl)but-3-enoic acid?
The InChIKey is HXQOIUDCBSJIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-10(5-2)9(13)7(3)6-8(11)12/h3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-(diethylcarbamoyl)but-3-enoic acid?
3-(diethylcarbamoyl)but-3-enoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylcarbamoyl)but-3-enoic acid is sourced from PubChem (CID 21489709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).