2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone

C17H26O2 — CID 66234093

IUPAC2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(C(=O)COCCC(C)(C)C)cc1
InChIInChI=1S/C17H26O2/c1-13(2)14-6-8-15(9-7-14)16(18)12-19-11-10-17(3,4)5/h6-9,13H,10-12H2,1-5H3
InChIKeyQTVAHICYPARSKE-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.45
Rot. Bonds6

About 2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone

2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone (PubChem CID 66234093) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone
PubChem CID66234093
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(C(=O)COCCC(C)(C)C)cc1
InChIInChI=1S/C17H26O2/c1-13(2)14-6-8-15(9-7-14)16(18)12-19-11-10-17(3,4)5/h6-9,13H,10-12H2,1-5H3
InChIKeyQTVAHICYPARSKE-UHFFFAOYSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.45
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-(3-methoxy-3-methylbutoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 106666270
2-(3-methylbutoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 43798558
2-butoxy-1-(4-propan-2-ylphenyl)ethanone
CID 43801215
1-(4-propan-2-ylphenyl)-2-(2-thiophen-2-ylethoxy)ethanone
CID 62033111
2-(3,3-dimethylbutoxy)-1-(3-fluorophenyl)ethanone
CID 66234529
3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate
CID 176944051
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone
CID 66233860
4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-one
CID 64565089
1-(4-tert-butylphenyl)-2-propoxyethanone
CID 62548710
1-(4-chlorophenyl)-2-[2-(2-methylpropoxy)ethoxy]ethanone
CID 106448325
1,5-bis(4-propan-2-ylphenyl)pentane-1,5-dione
CID 23512927

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of 2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone (CID 66234093) is 2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for 2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone is CC(C)c1ccc(C(=O)COCCC(C)(C)C)cc1.
What is the InChIKey of 2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone?
The InChIKey is QTVAHICYPARSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-13(2)14-6-8-15(9-7-14)16(18)12-19-11-10-17(3,4)5/h6-9,13H,10-12H2,1-5H3.
What are the key properties of 2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone?
2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone has a molecular weight of 262.39 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 66234093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).