1-(4-butylphenyl)-5-chloropentan-1-one

C15H21ClO — CID 146005458

IUPAC1-(4-butylphenyl)-5-chloropentan-1-one
SMILESCCCCc1ccc(C(=O)CCCCCl)cc1
InChIInChI=1S/C15H21ClO/c1-2-3-6-13-8-10-14(11-9-13)15(17)7-4-5-12-16/h8-11H,2-7,12H2,1H3
InChIKeyYCMBOJNFSPZTHH-UHFFFAOYSA-N
MW252.78 g/mol
LogP4.62
Rot. Bonds8

About 1-(4-butylphenyl)-5-chloropentan-1-one

1-(4-butylphenyl)-5-chloropentan-1-one (PubChem CID 146005458) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 1-(4-butylphenyl)-5-chloropentan-1-one.

Molecular Properties

Compound Name1-(4-butylphenyl)-5-chloropentan-1-one
PubChem CID146005458
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name1-(4-butylphenyl)-5-chloropentan-1-one
SMILESCCCCc1ccc(C(=O)CCCCCl)cc1
InChIInChI=1S/C15H21ClO/c1-2-3-6-13-8-10-14(11-9-13)15(17)7-4-5-12-16/h8-11H,2-7,12H2,1H3
InChIKeyYCMBOJNFSPZTHH-UHFFFAOYSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
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

6-bromo-1-(4-butylphenyl)hexan-1-one
CID 146005459
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
3-chloro-1-(4-heptylphenyl)propan-1-one
CID 18475165
1-(4-propylphenyl)decan-1-one
CID 65449493
2-(4-butylphenyl)-1-[4-[2-(4-butylphenyl)acetyl]phenyl]ethanone
CID 58311916
1-(4-butylphenyl)heptane-1,5-dione
CID 58301472
4-(4-butylphenyl)-4-oxobutanamide
CID 47319697
1-(4-butylphenyl)-2-hydroxyethanone
CID 95436919
1-[4-(4-propylphenyl)phenyl]pentan-1-one
CID 142331606
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(4-butylphenyl)-2-sulfanylethanone
CID 94681416
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-5-chloropentan-1-one?
The IUPAC name of 1-(4-butylphenyl)-5-chloropentan-1-one (CID 146005458) is 1-(4-butylphenyl)-5-chloropentan-1-one.
What is the SMILES notation for 1-(4-butylphenyl)-5-chloropentan-1-one?
The canonical SMILES for 1-(4-butylphenyl)-5-chloropentan-1-one is CCCCc1ccc(C(=O)CCCCCl)cc1.
What is the InChIKey of 1-(4-butylphenyl)-5-chloropentan-1-one?
The InChIKey is YCMBOJNFSPZTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-2-3-6-13-8-10-14(11-9-13)15(17)7-4-5-12-16/h8-11H,2-7,12H2,1H3.
What are the key properties of 1-(4-butylphenyl)-5-chloropentan-1-one?
1-(4-butylphenyl)-5-chloropentan-1-one has a molecular weight of 252.78 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-5-chloropentan-1-one is sourced from PubChem (CID 146005458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).