1-(5-tert-butyl-2-chlorophenyl)pentan-1-one

C15H21ClO — CID 83988564

IUPAC1-(5-tert-butyl-2-chlorophenyl)pentan-1-one
SMILESCCCCC(=O)c1cc(C(C)(C)C)ccc1Cl
InChIInChI=1S/C15H21ClO/c1-5-6-7-14(17)12-10-11(15(2,3)4)8-9-13(12)16/h8-10H,5-7H2,1-4H3
InChIKeyPAKVIYPBRWQFAH-UHFFFAOYSA-N
MW252.78 g/mol
LogP5.01
Rot. Bonds4

About 1-(5-tert-butyl-2-chlorophenyl)pentan-1-one

1-(5-tert-butyl-2-chlorophenyl)pentan-1-one (PubChem CID 83988564) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-chlorophenyl)pentan-1-one.

Molecular Properties

Compound Name1-(5-tert-butyl-2-chlorophenyl)pentan-1-one
PubChem CID83988564
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name1-(5-tert-butyl-2-chlorophenyl)pentan-1-one
SMILESCCCCC(=O)c1cc(C(C)(C)C)ccc1Cl
InChIInChI=1S/C15H21ClO/c1-5-6-7-14(17)12-10-11(15(2,3)4)8-9-13(12)16/h8-10H,5-7H2,1-4H3
InChIKeyPAKVIYPBRWQFAH-UHFFFAOYSA-N
XLogP5.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.78
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-tert-butyl-2-hydroxyphenyl)dodecan-1-one
CID 5212255
1-(2-chloro-5-propan-2-ylphenyl)pentan-1-one
CID 83988511
1-(2-chloro-4,5-dimethylphenyl)pentan-1-one
CID 83957886
1-(2-chloro-4,5-difluorophenyl)pentan-1-one
CID 15001812
1-(2-chloro-5-fluorophenyl)octan-1-one
CID 105396697
1-(5-tert-butyl-2-fluorophenyl)butan-1-one
CID 83988546
methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146009587
5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one
CID 146009577
1-(5-chloro-2-fluorophenyl)pentan-1-one
CID 83988319
1-(2,4-dichloro-5-methoxyphenyl)pentan-1-one
CID 83988373
5-tert-butyl-2-chloro-N-methylbenzamide
CID 59485577
1-(2,3,6-trichlorophenyl)pentan-1-one
CID 83950240

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-chlorophenyl)pentan-1-one?
The IUPAC name of 1-(5-tert-butyl-2-chlorophenyl)pentan-1-one (CID 83988564) is 1-(5-tert-butyl-2-chlorophenyl)pentan-1-one.
What is the SMILES notation for 1-(5-tert-butyl-2-chlorophenyl)pentan-1-one?
The canonical SMILES for 1-(5-tert-butyl-2-chlorophenyl)pentan-1-one is CCCCC(=O)c1cc(C(C)(C)C)ccc1Cl.
What is the InChIKey of 1-(5-tert-butyl-2-chlorophenyl)pentan-1-one?
The InChIKey is PAKVIYPBRWQFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-5-6-7-14(17)12-10-11(15(2,3)4)8-9-13(12)16/h8-10H,5-7H2,1-4H3.
What are the key properties of 1-(5-tert-butyl-2-chlorophenyl)pentan-1-one?
1-(5-tert-butyl-2-chlorophenyl)pentan-1-one has a molecular weight of 252.78 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-chlorophenyl)pentan-1-one is sourced from PubChem (CID 83988564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).