2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone

C15H22O3 — CID 66233860

IUPAC2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)COCCC(C)(C)C)c1
InChIInChI=1S/C15H22O3/c1-15(2,3)8-9-18-11-14(16)12-6-5-7-13(10-12)17-4/h5-7,10H,8-9,11H2,1-4H3
InChIKeyWBLSTURZPSUMAX-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.33
Rot. Bonds6

About 2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone

2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone (PubChem CID 66233860) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone
PubChem CID66233860
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)COCCC(C)(C)C)c1
InChIInChI=1S/C15H22O3/c1-15(2,3)8-9-18-11-14(16)12-6-5-7-13(10-12)17-4/h5-7,10H,8-9,11H2,1-4H3
InChIKeyWBLSTURZPSUMAX-UHFFFAOYSA-N
XLogP3.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-dimethylbutoxy)-1-(3-fluorophenyl)ethanone
CID 66234529
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
3-amino-1-(3-methoxyphenyl)-3-methylbutan-1-one
CID 116581079
6-amino-1-(3-methoxyphenyl)-4,4-dimethylhexan-1-one
CID 116574825
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
2-(2-bromophenoxy)-1-(3-methoxyphenyl)ethanone
CID 60623809
4-methoxy-1-(3-methoxyphenyl)butan-1-one
CID 62620743
4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one
CID 114970108
2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 66234093
2-ethylsulfonyl-1-(3-methoxyphenyl)ethanone
CID 64643903
1-(3-methoxyphenyl)-2-(4-methoxyphenyl)sulfinylethanone
CID 64635946
(3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate
CID 173266553

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone?
The IUPAC name of 2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone (CID 66233860) is 2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone?
The canonical SMILES for 2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone is COc1cccc(C(=O)COCCC(C)(C)C)c1.
What is the InChIKey of 2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone?
The InChIKey is WBLSTURZPSUMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-15(2,3)8-9-18-11-14(16)12-6-5-7-13(10-12)17-4/h5-7,10H,8-9,11H2,1-4H3.
What are the key properties of 2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone?
2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone has a molecular weight of 250.34 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 66233860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).