(2E)-2-[deuterio(phenyl)methylidene]butanoic acid

C11H12O2 — CID 132571656

IUPAC(2E)-2-[deuterio(phenyl)methylidene]butanoic acid
SMILES[2H]/C(=C(/CC)C(=O)O)c1ccccc1
InChIInChI=1S/C11H12O2/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,12,13)/b10-8+/i8D
InChIKeyRUETZBUVTWCCIZ-YMYPKZJMSA-N
MW177.22 g/mol
LogP2.56
Rot. Bonds3

About (2E)-2-[deuterio(phenyl)methylidene]butanoic acid

(2E)-2-[deuterio(phenyl)methylidene]butanoic acid (PubChem CID 132571656) has the molecular formula C11H12O2 and a molecular weight of 177.22 g/mol. Its IUPAC name is (2E)-2-[deuterio(phenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[deuterio(phenyl)methylidene]butanoic acid
PubChem CID132571656
Molecular FormulaC11H12O2
Molecular Weight177.22 g/mol
Exact Mass177.09
IUPAC Name(2E)-2-[deuterio(phenyl)methylidene]butanoic acid
SMILES[2H]/C(=C(/CC)C(=O)O)c1ccccc1
InChIInChI=1S/C11H12O2/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,12,13)/b10-8+/i8D
InChIKeyRUETZBUVTWCCIZ-YMYPKZJMSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (2E)-2-[deuterio(phenyl)methylidene]butanoic acid?
The IUPAC name of (2E)-2-[deuterio(phenyl)methylidene]butanoic acid (CID 132571656) is (2E)-2-[deuterio(phenyl)methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[deuterio(phenyl)methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[deuterio(phenyl)methylidene]butanoic acid is [2H]/C(=C(/CC)C(=O)O)c1ccccc1.
What is the InChIKey of (2E)-2-[deuterio(phenyl)methylidene]butanoic acid?
The InChIKey is RUETZBUVTWCCIZ-YMYPKZJMSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,12,13)/b10-8+/i8D.
What are the key properties of (2E)-2-[deuterio(phenyl)methylidene]butanoic acid?
(2E)-2-[deuterio(phenyl)methylidene]butanoic acid has a molecular weight of 177.22 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[deuterio(phenyl)methylidene]butanoic acid is sourced from PubChem (CID 132571656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).