2-carbonochloridoyl-2-phenylbutanoic acid

C11H11ClO3 — CID 82254336

IUPAC2-carbonochloridoyl-2-phenylbutanoic acid
SMILESCCC(C(=O)O)(C(=O)Cl)c1ccccc1
InChIInChI=1S/C11H11ClO3/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,15)
InChIKeyIEIMRTXRZUUJIQ-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.18
Rot. Bonds4

About 2-carbonochloridoyl-2-phenylbutanoic acid

2-carbonochloridoyl-2-phenylbutanoic acid (PubChem CID 82254336) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 2-carbonochloridoyl-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-carbonochloridoyl-2-phenylbutanoic acid
PubChem CID82254336
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name2-carbonochloridoyl-2-phenylbutanoic acid
SMILESCCC(C(=O)O)(C(=O)Cl)c1ccccc1
InChIInChI=1S/C11H11ClO3/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,15)
InChIKeyIEIMRTXRZUUJIQ-UHFFFAOYSA-N
XLogP2.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-carbonochloridoyl-2-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium;sodium;2-ethyl-2-phenylpropanedioic acid;hydride
CID 174967816
2-chloro-2-phenylbutanoyl chloride
CID 174602040
2-nonyl-2-phenylpropanedioic acid
CID 70554602
calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
dipropan-2-yl 2-ethyl-2-phenylpropanedioate
CID 118088427
barium(2+);2-decyl-2-phenylpropanedioic acid;hydride
CID 174968847
magnesium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174968694
2-methylsulfonyl-2-phenylbutanoic acid
CID 177255182
2-(dichloroamino)-2-phenylbutanoic acid
CID 87554429
2-(3-phenoxybenzoyl)-2-phenylbutanoic acid
CID 57232361
potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride
CID 174968534

Frequently Asked Questions

What is the IUPAC name of 2-carbonochloridoyl-2-phenylbutanoic acid?
The IUPAC name of 2-carbonochloridoyl-2-phenylbutanoic acid (CID 82254336) is 2-carbonochloridoyl-2-phenylbutanoic acid.
What is the SMILES notation for 2-carbonochloridoyl-2-phenylbutanoic acid?
The canonical SMILES for 2-carbonochloridoyl-2-phenylbutanoic acid is CCC(C(=O)O)(C(=O)Cl)c1ccccc1.
What is the InChIKey of 2-carbonochloridoyl-2-phenylbutanoic acid?
The InChIKey is IEIMRTXRZUUJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,15).
What are the key properties of 2-carbonochloridoyl-2-phenylbutanoic acid?
2-carbonochloridoyl-2-phenylbutanoic acid has a molecular weight of 226.66 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbonochloridoyl-2-phenylbutanoic acid is sourced from PubChem (CID 82254336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).