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

C11H13ClO — CID 57318013

IUPAC4-chloro-1-(4-methylphenyl)butan-2-one
SMILESCc1ccc(CC(=O)CCCl)cc1
InChIInChI=1S/C11H13ClO/c1-9-2-4-10(5-3-9)8-11(13)6-7-12/h2-5H,6-8H2,1H3
InChIKeyDTSMYFFQELULKT-UHFFFAOYSA-N
MW196.68 g/mol
LogP2.74
Rot. Bonds4

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

4-chloro-1-(4-methylphenyl)butan-2-one (PubChem CID 57318013) has the molecular formula C11H13ClO and a molecular weight of 196.68 g/mol. Its IUPAC name is 4-chloro-1-(4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name4-chloro-1-(4-methylphenyl)butan-2-one
PubChem CID57318013
Molecular FormulaC11H13ClO
Molecular Weight196.68 g/mol
Exact Mass196.07
IUPAC Name4-chloro-1-(4-methylphenyl)butan-2-one
SMILESCc1ccc(CC(=O)CCCl)cc1
InChIInChI=1S/C11H13ClO/c1-9-2-4-10(5-3-9)8-11(13)6-7-12/h2-5H,6-8H2,1H3
InChIKeyDTSMYFFQELULKT-UHFFFAOYSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-4-chlorobutan-2-one
CID 57224368
1,5-bis(4-methylphenyl)pentane-2,4-dione
CID 158369503
5-hydroxy-1-(4-methylphenyl)pentan-2-one
CID 106677388
1-(4-chlorophenyl)-4-(4-methylphenyl)butan-2-one
CID 62503294
1-[4-(2-bromopropyl)phenyl]-4-chlorobutan-2-one
CID 67753942
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816
1-(4-methylphenyl)undecan-2-one
CID 63409898
1-(4-ethylphenyl)-3-(4-methylphenyl)propan-2-one
CID 55061865
1-(4-methylphenyl)hept-5-yn-2-one
CID 104803137
[4-(5-chloro-2-oxopentyl)phenyl] 4-methylbenzenesulfonate
CID 160909879
ethane;1-(4-methylphenyl)pentane-2,4-dione
CID 142280927
1-(4-methylphenyl)-3-[4-(2-methylpropyl)phenyl]propan-2-one
CID 159697261

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-methylphenyl)butan-2-one?
The IUPAC name of 4-chloro-1-(4-methylphenyl)butan-2-one (CID 57318013) is 4-chloro-1-(4-methylphenyl)butan-2-one.
What is the SMILES notation for 4-chloro-1-(4-methylphenyl)butan-2-one?
The canonical SMILES for 4-chloro-1-(4-methylphenyl)butan-2-one is Cc1ccc(CC(=O)CCCl)cc1.
What is the InChIKey of 4-chloro-1-(4-methylphenyl)butan-2-one?
The InChIKey is DTSMYFFQELULKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO/c1-9-2-4-10(5-3-9)8-11(13)6-7-12/h2-5H,6-8H2,1H3.
What are the key properties of 4-chloro-1-(4-methylphenyl)butan-2-one?
4-chloro-1-(4-methylphenyl)butan-2-one has a molecular weight of 196.68 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-methylphenyl)butan-2-one is sourced from PubChem (CID 57318013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).