2-chloro-1-(4-pentylphenyl)butan-1-one

C15H21ClO — CID 146007790

IUPAC2-chloro-1-(4-pentylphenyl)butan-1-one
SMILESCCCCCc1ccc(C(=O)C(Cl)CC)cc1
InChIInChI=1S/C15H21ClO/c1-3-5-6-7-12-8-10-13(11-9-12)15(17)14(16)4-2/h8-11,14H,3-7H2,1-2H3
InChIKeyBUNMHWHQXPWKBZ-UHFFFAOYSA-N
MW252.79 g/mol
LogP4.62
Rot. Bonds7

About 2-chloro-1-(4-pentylphenyl)butan-1-one

2-chloro-1-(4-pentylphenyl)butan-1-one (PubChem CID 146007790) has the molecular formula C15H21ClO and a molecular weight of 252.79 g/mol. Its IUPAC name is 2-chloro-1-(4-pentylphenyl)butan-1-one.

Molecular Properties

Compound Name2-chloro-1-(4-pentylphenyl)butan-1-one
PubChem CID146007790
Molecular FormulaC15H21ClO
Molecular Weight252.79 g/mol
Exact Mass252.13
IUPAC Name2-chloro-1-(4-pentylphenyl)butan-1-one
SMILESCCCCCc1ccc(C(=O)C(Cl)CC)cc1
InChIInChI=1S/C15H21ClO/c1-3-5-6-7-12-8-10-13(11-9-12)15(17)14(16)4-2/h8-11,14H,3-7H2,1-2H3
InChIKeyBUNMHWHQXPWKBZ-UHFFFAOYSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-chloro-1-(4-hexylphenyl)propan-1-one
CID 2434866
2-ethyl-1-(4-hexylphenyl)butan-1-one
CID 146007076
2-methyl-1-(4-octadecylphenyl)propan-1-one
CID 14770317
2,2-difluoro-1-(4-hexylphenyl)ethanone
CID 146007053
2-chloro-1-(4-fluorophenyl)butan-1-one
CID 15459067
4-pentylbenzoyl bromide
CID 87349955
1-(4-hexylphenyl)-2,2-dimethylpropan-1-one
CID 59409785
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
2-bromo-2,2-difluoro-1-(4-pentylphenyl)ethanone
CID 146007782
1-(4-decylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 22182131
sodium 4-decylbenzoate
CID 68743346

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-pentylphenyl)butan-1-one?
The IUPAC name of 2-chloro-1-(4-pentylphenyl)butan-1-one (CID 146007790) is 2-chloro-1-(4-pentylphenyl)butan-1-one.
What is the SMILES notation for 2-chloro-1-(4-pentylphenyl)butan-1-one?
The canonical SMILES for 2-chloro-1-(4-pentylphenyl)butan-1-one is CCCCCc1ccc(C(=O)C(Cl)CC)cc1.
What is the InChIKey of 2-chloro-1-(4-pentylphenyl)butan-1-one?
The InChIKey is BUNMHWHQXPWKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-3-5-6-7-12-8-10-13(11-9-12)15(17)14(16)4-2/h8-11,14H,3-7H2,1-2H3.
What are the key properties of 2-chloro-1-(4-pentylphenyl)butan-1-one?
2-chloro-1-(4-pentylphenyl)butan-1-one has a molecular weight of 252.79 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-pentylphenyl)butan-1-one is sourced from PubChem (CID 146007790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).