4-butoxy-1-(2-methylphenyl)butan-2-one

C15H22O2 — CID 55096223

IUPAC4-butoxy-1-(2-methylphenyl)butan-2-one
SMILESCCCCOCCC(=O)Cc1ccccc1C
InChIInChI=1S/C15H22O2/c1-3-4-10-17-11-9-15(16)12-14-8-6-5-7-13(14)2/h5-8H,3-4,9-12H2,1-2H3
InChIKeyZJCXAENJZCOVTB-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.31
Rot. Bonds8

About 4-butoxy-1-(2-methylphenyl)butan-2-one

4-butoxy-1-(2-methylphenyl)butan-2-one (PubChem CID 55096223) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-butoxy-1-(2-methylphenyl)butan-2-one.

Molecular Properties

Compound Name4-butoxy-1-(2-methylphenyl)butan-2-one
PubChem CID55096223
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4-butoxy-1-(2-methylphenyl)butan-2-one
SMILESCCCCOCCC(=O)Cc1ccccc1C
InChIInChI=1S/C15H22O2/c1-3-4-10-17-11-9-15(16)12-14-8-6-5-7-13(14)2/h5-8H,3-4,9-12H2,1-2H3
InChIKeyZJCXAENJZCOVTB-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.31
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

1-(2-methylphenyl)heptan-2-one
CID 61055450
1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 113229487
1-(2,6-dimethylphenyl)-4-propoxybutan-2-one
CID 105123511
1-butoxy-5-phenylpentan-3-one
CID 115002097
2-(2-butoxyethoxy)-1-(2-methylphenyl)ethanone
CID 43800169
5-methyl-1-(2-methylphenyl)hex-5-en-2-one
CID 114473510
1-(2,3-difluorophenyl)-4-propoxybutan-2-one
CID 105091205
butyl N-[(2-methylphenyl)methyl]carbamate
CID 70509703
4-ethoxy-1-naphthalen-1-ylbutan-2-one
CID 61054445
2-nonoxyethyl 2-methylbenzoate
CID 140608638
hexan-2-one;1-methyl-2-propylbenzene
CID 144659527
2-(2-butoxyethoxy)-1-phenylethanone
CID 43800199

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-(2-methylphenyl)butan-2-one?
The IUPAC name of 4-butoxy-1-(2-methylphenyl)butan-2-one (CID 55096223) is 4-butoxy-1-(2-methylphenyl)butan-2-one.
What is the SMILES notation for 4-butoxy-1-(2-methylphenyl)butan-2-one?
The canonical SMILES for 4-butoxy-1-(2-methylphenyl)butan-2-one is CCCCOCCC(=O)Cc1ccccc1C.
What is the InChIKey of 4-butoxy-1-(2-methylphenyl)butan-2-one?
The InChIKey is ZJCXAENJZCOVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-3-4-10-17-11-9-15(16)12-14-8-6-5-7-13(14)2/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of 4-butoxy-1-(2-methylphenyl)butan-2-one?
4-butoxy-1-(2-methylphenyl)butan-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1-(2-methylphenyl)butan-2-one is sourced from PubChem (CID 55096223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).