2-methyl-1-(4-octadecylphenyl)propan-1-one

C28H48O — CID 14770317

IUPAC2-methyl-1-(4-octadecylphenyl)propan-1-one
SMILESCCCCCCCCCCCCCCCCCCc1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C28H48O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-21-23-27(24-22-26)28(29)25(2)3/h21-25H,4-20H2,1-3H3
InChIKeyYFCFQEVWMNQALJ-UHFFFAOYSA-N
MW400.69 g/mol
LogP9.33
Rot. Bonds19

About 2-methyl-1-(4-octadecylphenyl)propan-1-one

2-methyl-1-(4-octadecylphenyl)propan-1-one (PubChem CID 14770317) has the molecular formula C28H48O and a molecular weight of 400.69 g/mol. Its IUPAC name is 2-methyl-1-(4-octadecylphenyl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-octadecylphenyl)propan-1-one
PubChem CID14770317
Molecular FormulaC28H48O
Molecular Weight400.69 g/mol
Exact Mass400.37
IUPAC Name2-methyl-1-(4-octadecylphenyl)propan-1-one
SMILESCCCCCCCCCCCCCCCCCCc1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C28H48O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-21-23-27(24-22-26)28(29)25(2)3/h21-25H,4-20H2,1-3H3
InChIKeyYFCFQEVWMNQALJ-UHFFFAOYSA-N
XLogP9.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 59.33
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

(2R)-2-chloro-1-(4-hexylphenyl)propan-1-one
CID 2434866
2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313
2-ethyl-1-(4-hexylphenyl)butan-1-one
CID 146007076
2,2-difluoro-1-(4-hexylphenyl)ethanone
CID 146007053
2-chloro-1-(4-pentylphenyl)butan-1-one
CID 146007790
1-(4-hexylphenyl)-2,2-dimethylpropan-1-one
CID 59409785
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
4-pentylbenzoyl bromide
CID 87349955
1-(4-decylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 22182131
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate
CID 19810112
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate
CID 19810078
4-octylbenzamide;hydrochloride
CID 131740255

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-octadecylphenyl)propan-1-one?
The IUPAC name of 2-methyl-1-(4-octadecylphenyl)propan-1-one (CID 14770317) is 2-methyl-1-(4-octadecylphenyl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(4-octadecylphenyl)propan-1-one?
The canonical SMILES for 2-methyl-1-(4-octadecylphenyl)propan-1-one is CCCCCCCCCCCCCCCCCCc1ccc(C(=O)C(C)C)cc1.
What is the InChIKey of 2-methyl-1-(4-octadecylphenyl)propan-1-one?
The InChIKey is YFCFQEVWMNQALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-21-23-27(24-22-26)28(29)25(2)3/h21-25H,4-20H2,1-3H3.
What are the key properties of 2-methyl-1-(4-octadecylphenyl)propan-1-one?
2-methyl-1-(4-octadecylphenyl)propan-1-one has a molecular weight of 400.69 g/mol, XLogP of 9.33, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-octadecylphenyl)propan-1-one is sourced from PubChem (CID 14770317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).