1-(4-tert-butylphenyl)-1-ethoxybutan-2-one

C16H24O2 — CID 83225500

IUPAC1-(4-tert-butylphenyl)-1-ethoxybutan-2-one
SMILESCCOC(C(=O)CC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24O2/c1-6-14(17)15(18-7-2)12-8-10-13(11-9-12)16(3,4)5/h8-11,15H,6-7H2,1-5H3
InChIKeyQYMAIILZMPIMPK-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.04
Rot. Bonds5

About 1-(4-tert-butylphenyl)-1-ethoxybutan-2-one

1-(4-tert-butylphenyl)-1-ethoxybutan-2-one (PubChem CID 83225500) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-1-ethoxybutan-2-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-1-ethoxybutan-2-one
PubChem CID83225500
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name1-(4-tert-butylphenyl)-1-ethoxybutan-2-one
SMILESCCOC(C(=O)CC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24O2/c1-6-14(17)15(18-7-2)12-8-10-13(11-9-12)16(3,4)5/h8-11,15H,6-7H2,1-5H3
InChIKeyQYMAIILZMPIMPK-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)-1-chlorobutan-2-one
CID 82161268
1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one
CID 83226776
1-methoxy-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 83225734
1-(3-bromo-4-chlorophenyl)-1-ethoxybutan-2-one
CID 83241747
1-(3,5-dimethoxyphenyl)-1-ethoxybutan-2-one
CID 83226663
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
ethyl 2-(4-tert-butylphenyl)-2-fluoroacetate
CID 79367067
2-ethoxy-2-(4-hydroxyphenyl)acetic acid
CID 70349017
1-(4-tert-butylphenyl)-2-ethoxypentan-1-ol
CID 116711399
ethyl 2-[(4-tert-butylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62399198
ethyl 2-amino-2-(4-tert-butylphenyl)propanoate
CID 3918819
ethyl 2-(4-bromophenyl)-2-ethoxyacetate
CID 12714669

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-1-ethoxybutan-2-one?
The IUPAC name of 1-(4-tert-butylphenyl)-1-ethoxybutan-2-one (CID 83225500) is 1-(4-tert-butylphenyl)-1-ethoxybutan-2-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-1-ethoxybutan-2-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-1-ethoxybutan-2-one is CCOC(C(=O)CC)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-1-ethoxybutan-2-one?
The InChIKey is QYMAIILZMPIMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-6-14(17)15(18-7-2)12-8-10-13(11-9-12)16(3,4)5/h8-11,15H,6-7H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-1-ethoxybutan-2-one?
1-(4-tert-butylphenyl)-1-ethoxybutan-2-one has a molecular weight of 248.37 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-1-ethoxybutan-2-one is sourced from PubChem (CID 83225500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).