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

C14H19ClO — CID 2723694

IUPAC1-(4-tert-butylphenyl)-4-chlorobutan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCCCl)cc1
InChIInChI=1S/C14H19ClO/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3
InChIKeyRLKSQLJFGCDUOX-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.19
Rot. Bonds4

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

1-(4-tert-butylphenyl)-4-chlorobutan-1-one (PubChem CID 2723694) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-4-chlorobutan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-4-chlorobutan-1-one
PubChem CID2723694
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name1-(4-tert-butylphenyl)-4-chlorobutan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCCCl)cc1
InChIInChI=1S/C14H19ClO/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3
InChIKeyRLKSQLJFGCDUOX-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
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

CID 10757
CID 10757
CID 8500
CID 8500
CID 12578
CID 12578
CID 19750
CID 19750
CID 72870
CID 72870
CID 13642
CID 13642
CID 583750
CID 583750
CID 14899645
CID 14899645
CID 7113
CID 7113
CID 13405
CID 13405
CID 13888
CID 13888
CID 95230
CID 95230

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-4-chlorobutan-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)-4-chlorobutan-1-one (CID 2723694) is 1-(4-tert-butylphenyl)-4-chlorobutan-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-4-chlorobutan-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-4-chlorobutan-1-one is CC(C)(C)c1ccc(C(=O)CCCCl)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-4-chlorobutan-1-one?
The InChIKey is RLKSQLJFGCDUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-4-chlorobutan-1-one?
1-(4-tert-butylphenyl)-4-chlorobutan-1-one has a molecular weight of 238.76 g/mol, XLogP of 4.19, 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-1-one is sourced from PubChem (CID 2723694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).