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

C22H36O — CID 146005513

IUPAC1-(4-tert-butylphenyl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H36O/c1-5-6-7-8-9-10-11-12-13-14-21(23)19-15-17-20(18-16-19)22(2,3)4/h15-18H,5-14H2,1-4H3
InChIKeyDOTBNPQWIKFKME-UHFFFAOYSA-N
MW316.53 g/mol
LogP7.09
Rot. Bonds11

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

1-(4-tert-butylphenyl)dodecan-1-one (PubChem CID 146005513) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)dodecan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)dodecan-1-one
PubChem CID146005513
Molecular FormulaC22H36O
Molecular Weight316.53 g/mol
Exact Mass316.28
IUPAC Name1-(4-tert-butylphenyl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H36O/c1-5-6-7-8-9-10-11-12-13-14-21(23)19-15-17-20(18-16-19)22(2,3)4/h15-18H,5-14H2,1-4H3
InChIKeyDOTBNPQWIKFKME-UHFFFAOYSA-N
XLogP7.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
7-(4-tert-butylphenyl)-7-oxoheptanal
CID 129295941
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-(4-chlorophenyl)heptan-1-one
CID 12510889
1-phenylheptadecan-1-one
CID 577626
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622
1-(4-propylphenyl)decan-1-one
CID 65449493

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)dodecan-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)dodecan-1-one (CID 146005513) is 1-(4-tert-butylphenyl)dodecan-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)dodecan-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)dodecan-1-one is CCCCCCCCCCCC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)dodecan-1-one?
The InChIKey is DOTBNPQWIKFKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O/c1-5-6-7-8-9-10-11-12-13-14-21(23)19-15-17-20(18-16-19)22(2,3)4/h15-18H,5-14H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)dodecan-1-one?
1-(4-tert-butylphenyl)dodecan-1-one has a molecular weight of 316.53 g/mol, XLogP of 7.09, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)dodecan-1-one is sourced from PubChem (CID 146005513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).