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

C14H19ClO — CID 91083120

IUPAC2-(3-pentan-3-ylphenyl)propanoyl chloride
SMILESCCC(CC)c1cccc(C(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
InChIKeyWUIGKESWTQCFTB-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.46
Rot. Bonds5

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

2-(3-pentan-3-ylphenyl)propanoyl chloride (PubChem CID 91083120) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 2-(3-pentan-3-ylphenyl)propanoyl chloride.

Molecular Properties

Compound Name2-(3-pentan-3-ylphenyl)propanoyl chloride
PubChem CID91083120
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name2-(3-pentan-3-ylphenyl)propanoyl chloride
SMILESCCC(CC)c1cccc(C(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
InChIKeyWUIGKESWTQCFTB-UHFFFAOYSA-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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Related Compounds

(2R)-2-(3-pentan-3-ylphenyl)propanoyl chloride
CID 87747015
ethyl 2-hydroxy-2-(3-pentan-3-ylphenyl)acetate
CID 117379558
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
3-cyclopropyl-3-(3-pentan-3-ylphenyl)propanoic acid
CID 117405507
(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid
CID 126760295
(3S)-3-phenylpentanoyl chloride
CID 42074098
(3-pentan-3-ylphenyl)methanesulfonyl chloride
CID 84710323
3-methyl-2-(3-methylphenyl)butanoyl chloride
CID 23465341
2-(4-methylphenyl)propanoyl chloride
CID 14946079
2-[3-(difluoromethyl)phenyl]propanoic acid
CID 84669259
(3S)-3-(3-chlorophenyl)-1-phenylpentan-1-one
CID 58517183
pentan-3-ylbenzene;selenic acid
CID 175520254

Frequently Asked Questions

What is the IUPAC name of 2-(3-pentan-3-ylphenyl)propanoyl chloride?
The IUPAC name of 2-(3-pentan-3-ylphenyl)propanoyl chloride (CID 91083120) is 2-(3-pentan-3-ylphenyl)propanoyl chloride.
What is the SMILES notation for 2-(3-pentan-3-ylphenyl)propanoyl chloride?
The canonical SMILES for 2-(3-pentan-3-ylphenyl)propanoyl chloride is CCC(CC)c1cccc(C(C)C(=O)Cl)c1.
What is the InChIKey of 2-(3-pentan-3-ylphenyl)propanoyl chloride?
The InChIKey is WUIGKESWTQCFTB-UHFFFAOYSA-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.
What are the key properties of 2-(3-pentan-3-ylphenyl)propanoyl chloride?
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 2-(3-pentan-3-ylphenyl)propanoyl chloride is sourced from PubChem (CID 91083120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).