2-(2-ethyl-4-methylphenyl)butanoyl chloride

C13H17ClO — CID 87112263

IUPAC2-(2-ethyl-4-methylphenyl)butanoyl chloride
SMILESCCc1cc(C)ccc1C(CC)C(=O)Cl
InChIInChI=1S/C13H17ClO/c1-4-10-8-9(3)6-7-12(10)11(5-2)13(14)15/h6-8,11H,4-5H2,1-3H3
InChIKeyTVTQJLZHBYVPBR-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.82
Rot. Bonds4

About 2-(2-ethyl-4-methylphenyl)butanoyl chloride

2-(2-ethyl-4-methylphenyl)butanoyl chloride (PubChem CID 87112263) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 2-(2-ethyl-4-methylphenyl)butanoyl chloride.

Molecular Properties

Compound Name2-(2-ethyl-4-methylphenyl)butanoyl chloride
PubChem CID87112263
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name2-(2-ethyl-4-methylphenyl)butanoyl chloride
SMILESCCc1cc(C)ccc1C(CC)C(=O)Cl
InChIInChI=1S/C13H17ClO/c1-4-10-8-9(3)6-7-12(10)11(5-2)13(14)15/h6-8,11H,4-5H2,1-3H3
InChIKeyTVTQJLZHBYVPBR-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethyl-4-methylphenyl)butan-1-ol
CID 167052415
methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002
1,2-diethyl-4-methylbenzene;methane
CID 174446118
2-ethyl-4-methylbenzoic acid
CID 19886963
2-(5-chloro-2-propan-2-ylphenyl)butanoic acid
CID 84800690
2-[2-[(2-methylbenzoyl)amino]phenyl]butanoyl chloride
CID 163807049
1-(2-ethyl-5-methylphenyl)propan-2-ol
CID 117277868
2-(4-hydroxy-2-propylphenyl)butanoic acid
CID 142096449
5-(2,4-dimethylphenyl)heptan-2-one
CID 83927995
2-methyl-2-[(5-methyl-2-propan-2-ylphenyl)methyl]propanedioic acid
CID 101075758
2-(2,4-dimethylphenyl)hexanoic acid
CID 69334667
(2R)-1-(2,5-dimethylphenyl)butan-2-ol
CID 94208295

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-methylphenyl)butanoyl chloride?
The IUPAC name of 2-(2-ethyl-4-methylphenyl)butanoyl chloride (CID 87112263) is 2-(2-ethyl-4-methylphenyl)butanoyl chloride.
What is the SMILES notation for 2-(2-ethyl-4-methylphenyl)butanoyl chloride?
The canonical SMILES for 2-(2-ethyl-4-methylphenyl)butanoyl chloride is CCc1cc(C)ccc1C(CC)C(=O)Cl.
What is the InChIKey of 2-(2-ethyl-4-methylphenyl)butanoyl chloride?
The InChIKey is TVTQJLZHBYVPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-4-10-8-9(3)6-7-12(10)11(5-2)13(14)15/h6-8,11H,4-5H2,1-3H3.
What are the key properties of 2-(2-ethyl-4-methylphenyl)butanoyl chloride?
2-(2-ethyl-4-methylphenyl)butanoyl chloride has a molecular weight of 224.73 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-methylphenyl)butanoyl chloride is sourced from PubChem (CID 87112263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).