1-(4-tert-butyl-2-methylphenoxy)pentan-2-one

C16H24O2 — CID 62044482

IUPAC1-(4-tert-butyl-2-methylphenoxy)pentan-2-one
SMILESCCCC(=O)COc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C16H24O2/c1-6-7-14(17)11-18-15-9-8-13(10-12(15)2)16(3,4)5/h8-10H,6-7,11H2,1-5H3
InChIKeyBSERMANDMKMNKW-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.04
Rot. Bonds5

About 1-(4-tert-butyl-2-methylphenoxy)pentan-2-one

1-(4-tert-butyl-2-methylphenoxy)pentan-2-one (PubChem CID 62044482) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-methylphenoxy)pentan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-2-methylphenoxy)pentan-2-one
PubChem CID62044482
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name1-(4-tert-butyl-2-methylphenoxy)pentan-2-one
SMILESCCCC(=O)COc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C16H24O2/c1-6-7-14(17)11-18-15-9-8-13(10-12(15)2)16(3,4)5/h8-10H,6-7,11H2,1-5H3
InChIKeyBSERMANDMKMNKW-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

2-(4-tert-butyl-2-methylphenoxy)-N-[2-[[2-(4-tert-butyl-2-methylphenoxy)acetyl]amino]ethyl]acetamide
CID 5014874
2-(4-tert-butyl-2-methylphenoxy)-N-(2-hydroxyethyl)acetamide
CID 43416535
2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate
CID 4228987
(2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3357481
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(2,4-dimethylphenoxy)acetohydrazide
CID 4922319
2-(4-tert-butyl-2-methylphenoxy)-1-(oxolan-3-yl)ethanone
CID 104751850
1-(2-propoxyphenoxy)pentan-2-one
CID 62043591
2-(4-tert-butylphenoxy)-N'-[2-(2,4-dimethylphenoxy)acetyl]acetohydrazide
CID 4945068
1-(2,5-difluorophenoxy)pentan-2-one
CID 63269916
1-[2-(trifluoromethyl)phenoxy]pentan-2-one
CID 62041643
1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one
CID 83935602
N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]butanamide
CID 17202547

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-methylphenoxy)pentan-2-one?
The IUPAC name of 1-(4-tert-butyl-2-methylphenoxy)pentan-2-one (CID 62044482) is 1-(4-tert-butyl-2-methylphenoxy)pentan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-2-methylphenoxy)pentan-2-one?
The canonical SMILES for 1-(4-tert-butyl-2-methylphenoxy)pentan-2-one is CCCC(=O)COc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of 1-(4-tert-butyl-2-methylphenoxy)pentan-2-one?
The InChIKey is BSERMANDMKMNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-6-7-14(17)11-18-15-9-8-13(10-12(15)2)16(3,4)5/h8-10H,6-7,11H2,1-5H3.
What are the key properties of 1-(4-tert-butyl-2-methylphenoxy)pentan-2-one?
1-(4-tert-butyl-2-methylphenoxy)pentan-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-butyl-2-methylphenoxy)pentan-2-one is sourced from PubChem (CID 62044482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).