2-(3-methylbutoxy)-1-(4-propan-2-ylphenyl)ethanone

C16H24O2 — CID 43798558

IUPAC2-(3-methylbutoxy)-1-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)CCOCC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H24O2/c1-12(2)9-10-18-11-16(17)15-7-5-14(6-8-15)13(3)4/h5-8,12-13H,9-11H2,1-4H3
InChIKeyQMCJEQDGPFTVSD-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.06
Rot. Bonds7

About 2-(3-methylbutoxy)-1-(4-propan-2-ylphenyl)ethanone

2-(3-methylbutoxy)-1-(4-propan-2-ylphenyl)ethanone (PubChem CID 43798558) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-(3-methylbutoxy)-1-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-methylbutoxy)-1-(4-propan-2-ylphenyl)ethanone
PubChem CID43798558
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-(3-methylbutoxy)-1-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)CCOCC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H24O2/c1-12(2)9-10-18-11-16(17)15-7-5-14(6-8-15)13(3)4/h5-8,12-13H,9-11H2,1-4H3
InChIKeyQMCJEQDGPFTVSD-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.06
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

2-butoxy-1-(4-propan-2-ylphenyl)ethanone
CID 43801215
2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 66234093
2-(3-methoxy-3-methylbutoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 106666270
4-methyl-1-(4-propan-2-ylphenyl)pentan-1-one
CID 43625084
1-(4-propan-2-ylphenyl)-2-(2-thiophen-2-ylethoxy)ethanone
CID 62033111
1-(4-chlorophenyl)-2-[2-(2-methylpropoxy)ethoxy]ethanone
CID 106448325
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
N'-[4-(3-methylbutoxy)benzoyl]-4-propan-2-ylbenzohydrazide
CID 17177576
1,5-bis(4-propan-2-ylphenyl)pentane-1,5-dione
CID 23512927
4,4-dimethoxy-1-(4-propan-2-ylphenyl)butane-1,3-dione
CID 55114433
2-octan-2-yloxy-1-(4-propan-2-ylphenyl)ethanone
CID 43800065
2-(2-hydroxyphenoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 118408210

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)-1-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of 2-(3-methylbutoxy)-1-(4-propan-2-ylphenyl)ethanone (CID 43798558) is 2-(3-methylbutoxy)-1-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 2-(3-methylbutoxy)-1-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for 2-(3-methylbutoxy)-1-(4-propan-2-ylphenyl)ethanone is CC(C)CCOCC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-(3-methylbutoxy)-1-(4-propan-2-ylphenyl)ethanone?
The InChIKey is QMCJEQDGPFTVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-12(2)9-10-18-11-16(17)15-7-5-14(6-8-15)13(3)4/h5-8,12-13H,9-11H2,1-4H3.
What are the key properties of 2-(3-methylbutoxy)-1-(4-propan-2-ylphenyl)ethanone?
2-(3-methylbutoxy)-1-(4-propan-2-ylphenyl)ethanone has a molecular weight of 248.37 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)-1-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 43798558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).