1-[3-tert-butyl-5-(propoxymethyl)phenyl]ethanone

C16H24O2 — CID 58136896

IUPAC1-[3-tert-butyl-5-(propoxymethyl)phenyl]ethanone
SMILESCCCOCc1cc(C(C)=O)cc(C(C)(C)C)c1
InChIInChI=1S/C16H24O2/c1-6-7-18-11-13-8-14(12(2)17)10-15(9-13)16(3,4)5/h8-10H,6-7,11H2,1-5H3
InChIKeyNZLQAZAAIJNNRH-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.11
Rot. Bonds5

About 1-[3-tert-butyl-5-(propoxymethyl)phenyl]ethanone

1-[3-tert-butyl-5-(propoxymethyl)phenyl]ethanone (PubChem CID 58136896) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(propoxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-tert-butyl-5-(propoxymethyl)phenyl]ethanone
PubChem CID58136896
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name1-[3-tert-butyl-5-(propoxymethyl)phenyl]ethanone
SMILESCCCOCc1cc(C(C)=O)cc(C(C)(C)C)c1
InChIInChI=1S/C16H24O2/c1-6-7-18-11-13-8-14(12(2)17)10-15(9-13)16(3,4)5/h8-10H,6-7,11H2,1-5H3
InChIKeyNZLQAZAAIJNNRH-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.11
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

methyl 3-tert-butyl-5-(ethoxymethyl)benzoate
CID 58136853
1-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone
CID 159078637
1-[3-(2-hydroxyethoxymethyl)phenyl]ethanone;1-[3-(propoxymethyl)phenyl]ethanone
CID 162210994
propyl 3,5-ditert-butylbenzoate
CID 70182189
1-[3-ethyl-5-(methoxymethyl)phenyl]ethanone
CID 89361495
1-[3-ethyl-5-(trifluoromethyl)phenyl]ethanone
CID 146358849
2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-5-(propoxymethyl)phenyl]ethanone chloride
CID 87209939
methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874
(3,5-ditert-butylphenyl)methyl hydrogen carbonate
CID 67161343
1-tert-butyl-3,5-bis(methoxymethyl)benzene
CID 123490967
1-[3-(propylamino)-5-(trifluoromethyl)phenyl]ethanone
CID 91437039
1-(4-tert-butylphenyl)-2-propoxyethanone
CID 62548710

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(propoxymethyl)phenyl]ethanone?
The IUPAC name of 1-[3-tert-butyl-5-(propoxymethyl)phenyl]ethanone (CID 58136896) is 1-[3-tert-butyl-5-(propoxymethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-tert-butyl-5-(propoxymethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-tert-butyl-5-(propoxymethyl)phenyl]ethanone is CCCOCc1cc(C(C)=O)cc(C(C)(C)C)c1.
What is the InChIKey of 1-[3-tert-butyl-5-(propoxymethyl)phenyl]ethanone?
The InChIKey is NZLQAZAAIJNNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-6-7-18-11-13-8-14(12(2)17)10-15(9-13)16(3,4)5/h8-10H,6-7,11H2,1-5H3.
What are the key properties of 1-[3-tert-butyl-5-(propoxymethyl)phenyl]ethanone?
1-[3-tert-butyl-5-(propoxymethyl)phenyl]ethanone has a molecular weight of 248.37 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-(propoxymethyl)phenyl]ethanone is sourced from PubChem (CID 58136896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).