(2R)-2-(3-pentan-3-ylphenyl)propanoyl chloride

C14H19ClO — CID 87747015

IUPAC(2R)-2-(3-pentan-3-ylphenyl)propanoyl chloride
SMILESCCC(CC)c1cccc([C@@H](C)C(=O)Cl)c1
InChIInChI=1S/C14H19ClO/c1-4-11(5-2)13-8-6-7-12(9-13)10(3)14(15)16/h6-11H,4-5H2,1-3H3/t10-/m1/s1
InChIKeyWUIGKESWTQCFTB-SNVBAGLBSA-N
MW238.76 g/mol
LogP4.46
Rot. Bonds5

About (2R)-2-(3-pentan-3-ylphenyl)propanoyl chloride

(2R)-2-(3-pentan-3-ylphenyl)propanoyl chloride (PubChem CID 87747015) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is (2R)-2-(3-pentan-3-ylphenyl)propanoyl chloride.

Molecular Properties

Compound Name(2R)-2-(3-pentan-3-ylphenyl)propanoyl chloride
PubChem CID87747015
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name(2R)-2-(3-pentan-3-ylphenyl)propanoyl chloride
SMILESCCC(CC)c1cccc([C@@H](C)C(=O)Cl)c1
InChIInChI=1S/C14H19ClO/c1-4-11(5-2)13-8-6-7-12(9-13)10(3)14(15)16/h6-11H,4-5H2,1-3H3/t10-/m1/s1
InChIKeyWUIGKESWTQCFTB-SNVBAGLBSA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-pentan-3-ylphenyl)propanoyl chloride?
The IUPAC name of (2R)-2-(3-pentan-3-ylphenyl)propanoyl chloride (CID 87747015) is (2R)-2-(3-pentan-3-ylphenyl)propanoyl chloride.
What is the SMILES notation for (2R)-2-(3-pentan-3-ylphenyl)propanoyl chloride?
The canonical SMILES for (2R)-2-(3-pentan-3-ylphenyl)propanoyl chloride is CCC(CC)c1cccc([C@@H](C)C(=O)Cl)c1.
What is the InChIKey of (2R)-2-(3-pentan-3-ylphenyl)propanoyl chloride?
The InChIKey is WUIGKESWTQCFTB-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19ClO/c1-4-11(5-2)13-8-6-7-12(9-13)10(3)14(15)16/h6-11H,4-5H2,1-3H3/t10-/m1/s1.
What are the key properties of (2R)-2-(3-pentan-3-ylphenyl)propanoyl chloride?
(2R)-2-(3-pentan-3-ylphenyl)propanoyl chloride has a molecular weight of 238.76 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-pentan-3-ylphenyl)propanoyl chloride is sourced from PubChem (CID 87747015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).