(2E)-2-[(2,6-dichlorophenyl)methylidene]butanoic acid

C11H10Cl2O2 — CID 90018909

IUPAC(2E)-2-[(2,6-dichlorophenyl)methylidene]butanoic acid
SMILESCC/C(=C\c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C11H10Cl2O2/c1-2-7(11(14)15)6-8-9(12)4-3-5-10(8)13/h3-6H,2H2,1H3,(H,14,15)/b7-6+
InChIKeyOYNNDVJJOVXWAL-VOTSOKGWSA-N
MW245.10 g/mol
LogP3.87
Rot. Bonds3

About (2E)-2-[(2,6-dichlorophenyl)methylidene]butanoic acid

(2E)-2-[(2,6-dichlorophenyl)methylidene]butanoic acid (PubChem CID 90018909) has the molecular formula C11H10Cl2O2 and a molecular weight of 245.10 g/mol. Its IUPAC name is (2E)-2-[(2,6-dichlorophenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[(2,6-dichlorophenyl)methylidene]butanoic acid
PubChem CID90018909
Molecular FormulaC11H10Cl2O2
Molecular Weight245.10 g/mol
Exact Mass244.01
IUPAC Name(2E)-2-[(2,6-dichlorophenyl)methylidene]butanoic acid
SMILESCC/C(=C\c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C11H10Cl2O2/c1-2-7(11(14)15)6-8-9(12)4-3-5-10(8)13/h3-6H,2H2,1H3,(H,14,15)/b7-6+
InChIKeyOYNNDVJJOVXWAL-VOTSOKGWSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 53.87
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-[(2,6-dichlorophenyl)methylidene]butanoic acid?
The IUPAC name of (2E)-2-[(2,6-dichlorophenyl)methylidene]butanoic acid (CID 90018909) is (2E)-2-[(2,6-dichlorophenyl)methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[(2,6-dichlorophenyl)methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[(2,6-dichlorophenyl)methylidene]butanoic acid is CC/C(=C\c1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of (2E)-2-[(2,6-dichlorophenyl)methylidene]butanoic acid?
The InChIKey is OYNNDVJJOVXWAL-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H10Cl2O2/c1-2-7(11(14)15)6-8-9(12)4-3-5-10(8)13/h3-6H,2H2,1H3,(H,14,15)/b7-6+.
What are the key properties of (2E)-2-[(2,6-dichlorophenyl)methylidene]butanoic acid?
(2E)-2-[(2,6-dichlorophenyl)methylidene]butanoic acid has a molecular weight of 245.10 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2,6-dichlorophenyl)methylidene]butanoic acid is sourced from PubChem (CID 90018909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).