2,3-dimethyl-2-(methylcarbamoyl)pent-4-enoic acid

C9H15NO3 — CID 114900087

IUPAC2,3-dimethyl-2-(methylcarbamoyl)pent-4-enoic acid
SMILESC=CC(C)C(C)(C(=O)O)C(=O)NC
InChIInChI=1S/C9H15NO3/c1-5-6(2)9(3,8(12)13)7(11)10-4/h5-6H,1H2,2-4H3,(H,10,11)(H,12,13)
InChIKeyNTSBWJVGRBDQKF-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.65
Rot. Bonds4

About 2,3-dimethyl-2-(methylcarbamoyl)pent-4-enoic acid

2,3-dimethyl-2-(methylcarbamoyl)pent-4-enoic acid (PubChem CID 114900087) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2,3-dimethyl-2-(methylcarbamoyl)pent-4-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-(methylcarbamoyl)pent-4-enoic acid
PubChem CID114900087
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2,3-dimethyl-2-(methylcarbamoyl)pent-4-enoic acid
SMILESC=CC(C)C(C)(C(=O)O)C(=O)NC
InChIInChI=1S/C9H15NO3/c1-5-6(2)9(3,8(12)13)7(11)10-4/h5-6H,1H2,2-4H3,(H,10,11)(H,12,13)
InChIKeyNTSBWJVGRBDQKF-UHFFFAOYSA-N
XLogP0.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-(methylcarbamoyl)pent-4-enoic acid?
The IUPAC name of 2,3-dimethyl-2-(methylcarbamoyl)pent-4-enoic acid (CID 114900087) is 2,3-dimethyl-2-(methylcarbamoyl)pent-4-enoic acid.
What is the SMILES notation for 2,3-dimethyl-2-(methylcarbamoyl)pent-4-enoic acid?
The canonical SMILES for 2,3-dimethyl-2-(methylcarbamoyl)pent-4-enoic acid is C=CC(C)C(C)(C(=O)O)C(=O)NC.
What is the InChIKey of 2,3-dimethyl-2-(methylcarbamoyl)pent-4-enoic acid?
The InChIKey is NTSBWJVGRBDQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5-6(2)9(3,8(12)13)7(11)10-4/h5-6H,1H2,2-4H3,(H,10,11)(H,12,13).
What are the key properties of 2,3-dimethyl-2-(methylcarbamoyl)pent-4-enoic acid?
2,3-dimethyl-2-(methylcarbamoyl)pent-4-enoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-(methylcarbamoyl)pent-4-enoic acid is sourced from PubChem (CID 114900087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).