1-(4-tert-butylphenyl)-4-chlorobutan-2-one

C14H19ClO — CID 57224368

IUPAC1-(4-tert-butylphenyl)-4-chlorobutan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)CCCl)cc1
InChIInChI=1S/C14H19ClO/c1-14(2,3)12-6-4-11(5-7-12)10-13(16)8-9-15/h4-7H,8-10H2,1-3H3
InChIKeyXSRHEPWCGHKPRO-UHFFFAOYSA-N
MW238.76 g/mol
LogP3.72
Rot. Bonds4

About 1-(4-tert-butylphenyl)-4-chlorobutan-2-one

1-(4-tert-butylphenyl)-4-chlorobutan-2-one (PubChem CID 57224368) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-4-chlorobutan-2-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-4-chlorobutan-2-one
PubChem CID57224368
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name1-(4-tert-butylphenyl)-4-chlorobutan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)CCCl)cc1
InChIInChI=1S/C14H19ClO/c1-14(2,3)12-6-4-11(5-7-12)10-13(16)8-9-15/h4-7H,8-10H2,1-3H3
InChIKeyXSRHEPWCGHKPRO-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 53.72
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)-3-chloropropan-2-one
CID 87878466
1-(4-tert-butylphenyl)-4-hydroxybutan-2-one
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4-chloro-1-(4-methylphenyl)butan-2-one
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1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816
1-(4-tert-butylphenyl)-4-methoxybutan-2-one
CID 62619886
1-[4-(2-bromopropyl)phenyl]-4-chlorobutan-2-one
CID 67753942
5-amino-1-(4-tert-butylphenyl)hexan-2-one
CID 116571711
4-(4-tert-butylphenyl)-3-oxobutanenitrile
CID 82078625
6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal
CID 10291911
1-(4-tert-butylphenyl)-3-ethylsulfanylpropan-2-one
CID 65130363
1-(4-tert-butylphenyl)-5-(propan-2-ylamino)pentan-2-one
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CID 103147080

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-4-chlorobutan-2-one?
The IUPAC name of 1-(4-tert-butylphenyl)-4-chlorobutan-2-one (CID 57224368) is 1-(4-tert-butylphenyl)-4-chlorobutan-2-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-4-chlorobutan-2-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-4-chlorobutan-2-one is CC(C)(C)c1ccc(CC(=O)CCCl)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-4-chlorobutan-2-one?
The InChIKey is XSRHEPWCGHKPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-14(2,3)12-6-4-11(5-7-12)10-13(16)8-9-15/h4-7H,8-10H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-4-chlorobutan-2-one?
1-(4-tert-butylphenyl)-4-chlorobutan-2-one has a molecular weight of 238.76 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-4-chlorobutan-2-one is sourced from PubChem (CID 57224368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).