2-ethyl-1-(4-hexylphenyl)butan-1-one

C18H28O — CID 146007076

IUPAC2-ethyl-1-(4-hexylphenyl)butan-1-one
SMILESCCCCCCc1ccc(C(=O)C(CC)CC)cc1
InChIInChI=1S/C18H28O/c1-4-7-8-9-10-15-11-13-17(14-12-15)18(19)16(5-2)6-3/h11-14,16H,4-10H2,1-3H3
InChIKeyLICQEQDRUKJCFS-UHFFFAOYSA-N
MW260.42 g/mol
LogP5.43
Rot. Bonds9

About 2-ethyl-1-(4-hexylphenyl)butan-1-one

2-ethyl-1-(4-hexylphenyl)butan-1-one (PubChem CID 146007076) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is 2-ethyl-1-(4-hexylphenyl)butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-(4-hexylphenyl)butan-1-one
PubChem CID146007076
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name2-ethyl-1-(4-hexylphenyl)butan-1-one
SMILESCCCCCCc1ccc(C(=O)C(CC)CC)cc1
InChIInChI=1S/C18H28O/c1-4-7-8-9-10-15-11-13-17(14-12-15)18(19)16(5-2)6-3/h11-14,16H,4-10H2,1-3H3
InChIKeyLICQEQDRUKJCFS-UHFFFAOYSA-N
XLogP5.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.43
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-methyl-1-(4-octadecylphenyl)propan-1-one
CID 14770317
2,2-difluoro-1-(4-hexylphenyl)ethanone
CID 146007053
2-chloro-1-(4-pentylphenyl)butan-1-one
CID 146007790
(2R)-2-chloro-1-(4-hexylphenyl)propan-1-one
CID 2434866
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
4-octylbenzamide;hydrochloride
CID 131740255
sodium 4-decylbenzoate
CID 68743346
2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
4-(4-dodecylphenyl)benzoic acid
CID 3092136

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(4-hexylphenyl)butan-1-one?
The IUPAC name of 2-ethyl-1-(4-hexylphenyl)butan-1-one (CID 146007076) is 2-ethyl-1-(4-hexylphenyl)butan-1-one.
What is the SMILES notation for 2-ethyl-1-(4-hexylphenyl)butan-1-one?
The canonical SMILES for 2-ethyl-1-(4-hexylphenyl)butan-1-one is CCCCCCc1ccc(C(=O)C(CC)CC)cc1.
What is the InChIKey of 2-ethyl-1-(4-hexylphenyl)butan-1-one?
The InChIKey is LICQEQDRUKJCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O/c1-4-7-8-9-10-15-11-13-17(14-12-15)18(19)16(5-2)6-3/h11-14,16H,4-10H2,1-3H3.
What are the key properties of 2-ethyl-1-(4-hexylphenyl)butan-1-one?
2-ethyl-1-(4-hexylphenyl)butan-1-one has a molecular weight of 260.42 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(4-hexylphenyl)butan-1-one is sourced from PubChem (CID 146007076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).