2-butoxy-1-(2-butylphenyl)-2-phenylethanone

C22H28O2 — CID 139762449

IUPAC2-butoxy-1-(2-butylphenyl)-2-phenylethanone
SMILESCCCCOC(C(=O)c1ccccc1CCCC)c1ccccc1
InChIInChI=1S/C22H28O2/c1-3-5-12-18-13-10-11-16-20(18)21(23)22(24-17-6-4-2)19-14-8-7-9-15-19/h7-11,13-16,22H,3-6,12,17H2,1-2H3
InChIKeyWPSONVALWPPUIM-UHFFFAOYSA-N
MW324.46 g/mol
LogP5.77
Rot. Bonds10

About 2-butoxy-1-(2-butylphenyl)-2-phenylethanone

2-butoxy-1-(2-butylphenyl)-2-phenylethanone (PubChem CID 139762449) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-butoxy-1-(2-butylphenyl)-2-phenylethanone.

Molecular Properties

Compound Name2-butoxy-1-(2-butylphenyl)-2-phenylethanone
PubChem CID139762449
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name2-butoxy-1-(2-butylphenyl)-2-phenylethanone
SMILESCCCCOC(C(=O)c1ccccc1CCCC)c1ccccc1
InChIInChI=1S/C22H28O2/c1-3-5-12-18-13-10-11-16-20(18)21(23)22(24-17-6-4-2)19-14-8-7-9-15-19/h7-11,13-16,22H,3-6,12,17H2,1-2H3
InChIKeyWPSONVALWPPUIM-UHFFFAOYSA-N
XLogP5.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;2-butylbenzoic acid
CID 174819524
phenyl 2-butylbenzoate
CID 22439993
ethyl 2-heptoxy-2-phenylacetate
CID 106676796
methyl (2R)-2-decoxy-2-phenylacetate
CID 45114277
butyl benzoate;2-butylbenzoic acid
CID 159034222
bis(2-butylbenzoyl) benzene-1,2-dicarboxylate
CID 87505801
(2-methyl-1-pentadecoxyprop-2-enyl)benzene
CID 139672728
2-butylbenzamide
CID 15468173
2-butoxy-3-butylbenzoic acid
CID 22223226
butan-2-yl 2-butylbenzenecarboperoxoate
CID 157231967
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
2-docosylbenzenecarboperoxoic acid
CID 90868590

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1-(2-butylphenyl)-2-phenylethanone?
The IUPAC name of 2-butoxy-1-(2-butylphenyl)-2-phenylethanone (CID 139762449) is 2-butoxy-1-(2-butylphenyl)-2-phenylethanone.
What is the SMILES notation for 2-butoxy-1-(2-butylphenyl)-2-phenylethanone?
The canonical SMILES for 2-butoxy-1-(2-butylphenyl)-2-phenylethanone is CCCCOC(C(=O)c1ccccc1CCCC)c1ccccc1.
What is the InChIKey of 2-butoxy-1-(2-butylphenyl)-2-phenylethanone?
The InChIKey is WPSONVALWPPUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-3-5-12-18-13-10-11-16-20(18)21(23)22(24-17-6-4-2)19-14-8-7-9-15-19/h7-11,13-16,22H,3-6,12,17H2,1-2H3.
What are the key properties of 2-butoxy-1-(2-butylphenyl)-2-phenylethanone?
2-butoxy-1-(2-butylphenyl)-2-phenylethanone has a molecular weight of 324.46 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-(2-butylphenyl)-2-phenylethanone is sourced from PubChem (CID 139762449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).