(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid

C9H15NO2 — CID 144975749

IUPAC(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid
SMILESC/C(=C\C(C)=N\C(C)C)C(=O)O
InChIInChI=1S/C9H15NO2/c1-6(2)10-8(4)5-7(3)9(11)12/h5-6H,1-4H3,(H,11,12)/b7-5+,10-8+
InChIKeyDIKVZYVWKJNDRE-RMTFUQJTSA-N
MW169.22 g/mol
LogP1.89
Rot. Bonds3

About (E)-2-methyl-4-propan-2-yliminopent-2-enoic acid

(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid (PubChem CID 144975749) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (E)-2-methyl-4-propan-2-yliminopent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid
PubChem CID144975749
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid
SMILESC/C(=C\C(C)=N\C(C)C)C(=O)O
InChIInChI=1S/C9H15NO2/c1-6(2)10-8(4)5-7(3)9(11)12/h5-6H,1-4H3,(H,11,12)/b7-5+,10-8+
InChIKeyDIKVZYVWKJNDRE-RMTFUQJTSA-N
XLogP1.89
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-propan-2-yliminopent-2-enoic acid?
The IUPAC name of (E)-2-methyl-4-propan-2-yliminopent-2-enoic acid (CID 144975749) is (E)-2-methyl-4-propan-2-yliminopent-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-4-propan-2-yliminopent-2-enoic acid?
The canonical SMILES for (E)-2-methyl-4-propan-2-yliminopent-2-enoic acid is C/C(=C\C(C)=N\C(C)C)C(=O)O.
What is the InChIKey of (E)-2-methyl-4-propan-2-yliminopent-2-enoic acid?
The InChIKey is DIKVZYVWKJNDRE-RMTFUQJTSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6(2)10-8(4)5-7(3)9(11)12/h5-6H,1-4H3,(H,11,12)/b7-5+,10-8+.
What are the key properties of (E)-2-methyl-4-propan-2-yliminopent-2-enoic acid?
(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-propan-2-yliminopent-2-enoic acid is sourced from PubChem (CID 144975749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).