3-(2,4,4-trimethylpentan-2-ylcarbamoyl)but-3-enoic acid

C13H23NO3 — CID 139663097

IUPAC3-(2,4,4-trimethylpentan-2-ylcarbamoyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-9(7-10(15)16)11(17)14-13(5,6)8-12(2,3)4/h1,7-8H2,2-6H3,(H,14,17)(H,15,16)
InChIKeyIBKXUBHLZJVKHD-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.35
Rot. Bonds5

About 3-(2,4,4-trimethylpentan-2-ylcarbamoyl)but-3-enoic acid

3-(2,4,4-trimethylpentan-2-ylcarbamoyl)but-3-enoic acid (PubChem CID 139663097) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-(2,4,4-trimethylpentan-2-ylcarbamoyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(2,4,4-trimethylpentan-2-ylcarbamoyl)but-3-enoic acid
PubChem CID139663097
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-(2,4,4-trimethylpentan-2-ylcarbamoyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-9(7-10(15)16)11(17)14-13(5,6)8-12(2,3)4/h1,7-8H2,2-6H3,(H,14,17)(H,15,16)
InChIKeyIBKXUBHLZJVKHD-UHFFFAOYSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
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-(2,4,4-trimethylpentan-2-ylcarbamoyl)but-3-enoic acid?
The IUPAC name of 3-(2,4,4-trimethylpentan-2-ylcarbamoyl)but-3-enoic acid (CID 139663097) is 3-(2,4,4-trimethylpentan-2-ylcarbamoyl)but-3-enoic acid.
What is the SMILES notation for 3-(2,4,4-trimethylpentan-2-ylcarbamoyl)but-3-enoic acid?
The canonical SMILES for 3-(2,4,4-trimethylpentan-2-ylcarbamoyl)but-3-enoic acid is C=C(CC(=O)O)C(=O)NC(C)(C)CC(C)(C)C.
What is the InChIKey of 3-(2,4,4-trimethylpentan-2-ylcarbamoyl)but-3-enoic acid?
The InChIKey is IBKXUBHLZJVKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9(7-10(15)16)11(17)14-13(5,6)8-12(2,3)4/h1,7-8H2,2-6H3,(H,14,17)(H,15,16).
What are the key properties of 3-(2,4,4-trimethylpentan-2-ylcarbamoyl)but-3-enoic acid?
3-(2,4,4-trimethylpentan-2-ylcarbamoyl)but-3-enoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,4-trimethylpentan-2-ylcarbamoyl)but-3-enoic acid is sourced from PubChem (CID 139663097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).