1-[4-(2-hydroxy-2-methyldodecyl)phenyl]propan-1-one

C22H36O2 — CID 57165763

IUPAC1-[4-(2-hydroxy-2-methyldodecyl)phenyl]propan-1-one
SMILESCCCCCCCCCCC(C)(O)Cc1ccc(C(=O)CC)cc1
InChIInChI=1S/C22H36O2/c1-4-6-7-8-9-10-11-12-17-22(3,24)18-19-13-15-20(16-14-19)21(23)5-2/h13-16,24H,4-12,17-18H2,1-3H3
InChIKeyLZEJITBYDPIOMD-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.10
Rot. Bonds13

About 1-[4-(2-hydroxy-2-methyldodecyl)phenyl]propan-1-one

1-[4-(2-hydroxy-2-methyldodecyl)phenyl]propan-1-one (PubChem CID 57165763) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-methyldodecyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-methyldodecyl)phenyl]propan-1-one
PubChem CID57165763
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name1-[4-(2-hydroxy-2-methyldodecyl)phenyl]propan-1-one
SMILESCCCCCCCCCCC(C)(O)Cc1ccc(C(=O)CC)cc1
InChIInChI=1S/C22H36O2/c1-4-6-7-8-9-10-11-12-17-22(3,24)18-19-13-15-20(16-14-19)21(23)5-2/h13-16,24H,4-12,17-18H2,1-3H3
InChIKeyLZEJITBYDPIOMD-UHFFFAOYSA-N
XLogP6.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(4-propan-2-ylphenyl)heptan-2-ol
CID 80557871
1-[4-[3-(4-propanoylphenyl)propyl]phenyl]propan-1-one
CID 134887749
1-(4-hexylphenyl)-2,2-dimethylpropan-1-one
CID 59409785
diethyl 2-methyl-2-[(4-propanoylphenyl)methyl]propanedioate
CID 58271868
13-methylheptacosan-13-ol
CID 87343529
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(4-decylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 22182131
1-(4-propylphenyl)decan-1-one
CID 65449493
1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513
(2-methyl-2-octyldodecyl) 4-ethylbenzoate
CID 138503945
2-[[4-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol
CID 142736441

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-methyldodecyl)phenyl]propan-1-one?
The IUPAC name of 1-[4-(2-hydroxy-2-methyldodecyl)phenyl]propan-1-one (CID 57165763) is 1-[4-(2-hydroxy-2-methyldodecyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-(2-hydroxy-2-methyldodecyl)phenyl]propan-1-one?
The canonical SMILES for 1-[4-(2-hydroxy-2-methyldodecyl)phenyl]propan-1-one is CCCCCCCCCCC(C)(O)Cc1ccc(C(=O)CC)cc1.
What is the InChIKey of 1-[4-(2-hydroxy-2-methyldodecyl)phenyl]propan-1-one?
The InChIKey is LZEJITBYDPIOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-4-6-7-8-9-10-11-12-17-22(3,24)18-19-13-15-20(16-14-19)21(23)5-2/h13-16,24H,4-12,17-18H2,1-3H3.
What are the key properties of 1-[4-(2-hydroxy-2-methyldodecyl)phenyl]propan-1-one?
1-[4-(2-hydroxy-2-methyldodecyl)phenyl]propan-1-one has a molecular weight of 332.53 g/mol, XLogP of 6.10, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-methyldodecyl)phenyl]propan-1-one is sourced from PubChem (CID 57165763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).