1-(4-hexylphenyl)-2,2-dimethylpropan-1-one

C17H26O — CID 59409785

IUPAC1-(4-hexylphenyl)-2,2-dimethylpropan-1-one
SMILESCCCCCCc1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C17H26O/c1-5-6-7-8-9-14-10-12-15(13-11-14)16(18)17(2,3)4/h10-13H,5-9H2,1-4H3
InChIKeyUQZRPNAFGSBFOV-UHFFFAOYSA-N
MW246.39 g/mol
LogP5.04
Rot. Bonds6

About 1-(4-hexylphenyl)-2,2-dimethylpropan-1-one

1-(4-hexylphenyl)-2,2-dimethylpropan-1-one (PubChem CID 59409785) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 1-(4-hexylphenyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(4-hexylphenyl)-2,2-dimethylpropan-1-one
PubChem CID59409785
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name1-(4-hexylphenyl)-2,2-dimethylpropan-1-one
SMILESCCCCCCc1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C17H26O/c1-5-6-7-8-9-14-10-12-15(13-11-14)16(18)17(2,3)4/h10-13H,5-9H2,1-4H3
InChIKeyUQZRPNAFGSBFOV-UHFFFAOYSA-N
XLogP5.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.39
LogP ≤ 55.04
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-decylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 22182131
2-bromo-2,2-difluoro-1-(4-pentylphenyl)ethanone
CID 146007782
2,2-difluoro-1-(4-hexylphenyl)ethanone
CID 146007053
2-methyl-1-(4-octadecylphenyl)propan-1-one
CID 14770317
4-(4-dodecylphenyl)benzoic acid
CID 3092136
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one
CID 142331671
4-pentylbenzoyl bromide
CID 87349955
2-ethyl-1-(4-hexylphenyl)butan-1-one
CID 146007076
4-octylbenzamide;hydrochloride
CID 131740255
sodium 4-decylbenzoate
CID 68743346
2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one
CID 59409741

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexylphenyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(4-hexylphenyl)-2,2-dimethylpropan-1-one (CID 59409785) is 1-(4-hexylphenyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(4-hexylphenyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(4-hexylphenyl)-2,2-dimethylpropan-1-one is CCCCCCc1ccc(C(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-(4-hexylphenyl)-2,2-dimethylpropan-1-one?
The InChIKey is UQZRPNAFGSBFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-5-6-7-8-9-14-10-12-15(13-11-14)16(18)17(2,3)4/h10-13H,5-9H2,1-4H3.
What are the key properties of 1-(4-hexylphenyl)-2,2-dimethylpropan-1-one?
1-(4-hexylphenyl)-2,2-dimethylpropan-1-one has a molecular weight of 246.39 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylphenyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59409785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).