2-(4-methylphenyl)-1-(4-octylphenyl)ethanone

C23H30O — CID 101090157

IUPAC2-(4-methylphenyl)-1-(4-octylphenyl)ethanone
SMILESCCCCCCCCc1ccc(C(=O)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C23H30O/c1-3-4-5-6-7-8-9-20-14-16-22(17-15-20)23(24)18-21-12-10-19(2)11-13-21/h10-17H,3-9,18H2,1-2H3
InChIKeyHPCVBHKLHQBIFY-UHFFFAOYSA-N
MW322.49 g/mol
LogP6.32
Rot. Bonds10

About 2-(4-methylphenyl)-1-(4-octylphenyl)ethanone

2-(4-methylphenyl)-1-(4-octylphenyl)ethanone (PubChem CID 101090157) has the molecular formula C23H30O and a molecular weight of 322.49 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-(4-octylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-(4-octylphenyl)ethanone
PubChem CID101090157
Molecular FormulaC23H30O
Molecular Weight322.49 g/mol
Exact Mass322.23
IUPAC Name2-(4-methylphenyl)-1-(4-octylphenyl)ethanone
SMILESCCCCCCCCc1ccc(C(=O)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C23H30O/c1-3-4-5-6-7-8-9-20-14-16-22(17-15-20)23(24)18-21-12-10-19(2)11-13-21/h10-17H,3-9,18H2,1-2H3
InChIKeyHPCVBHKLHQBIFY-UHFFFAOYSA-N
XLogP6.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 56.32
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

2-(4-butylphenyl)-1-[4-[2-(4-butylphenyl)acetyl]phenyl]ethanone
CID 58311916
1-methyl-4-octylbenzene
CID 11052746
1-(4-butoxyphenyl)-2-(4-methylphenyl)ethanone
CID 63527517
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
3-chloro-1-(4-heptylphenyl)propan-1-one
CID 18475165
2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone
CID 21028908
2-(4-butylphenyl)-1-(4-methoxyphenyl)ethanone
CID 86085296
1-(4-hexylphenyl)-3-methoxypropan-1-one
CID 82050296
1-(4-propylphenyl)decan-1-one
CID 65449493
ethyl 4-oxo-4-(4-pentylphenyl)butanoate
CID 24727550
(4-methylphenyl) 4-pentylbenzoate
CID 22089472

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-(4-octylphenyl)ethanone?
The IUPAC name of 2-(4-methylphenyl)-1-(4-octylphenyl)ethanone (CID 101090157) is 2-(4-methylphenyl)-1-(4-octylphenyl)ethanone.
What is the SMILES notation for 2-(4-methylphenyl)-1-(4-octylphenyl)ethanone?
The canonical SMILES for 2-(4-methylphenyl)-1-(4-octylphenyl)ethanone is CCCCCCCCc1ccc(C(=O)Cc2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-(4-octylphenyl)ethanone?
The InChIKey is HPCVBHKLHQBIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O/c1-3-4-5-6-7-8-9-20-14-16-22(17-15-20)23(24)18-21-12-10-19(2)11-13-21/h10-17H,3-9,18H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)-1-(4-octylphenyl)ethanone?
2-(4-methylphenyl)-1-(4-octylphenyl)ethanone has a molecular weight of 322.49 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-(4-octylphenyl)ethanone is sourced from PubChem (CID 101090157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).