1-(3-tert-butylphenoxy)-4-methylpentan-3-one

C16H24O2 — CID 39351110

IUPAC1-(3-tert-butylphenoxy)-4-methylpentan-3-one
SMILESCC(C)C(=O)CCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C16H24O2/c1-12(2)15(17)9-10-18-14-8-6-7-13(11-14)16(3,4)5/h6-8,11-12H,9-10H2,1-5H3
InChIKeyBQOCAEZIUZNZJY-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.98
Rot. Bonds5

About 1-(3-tert-butylphenoxy)-4-methylpentan-3-one

1-(3-tert-butylphenoxy)-4-methylpentan-3-one (PubChem CID 39351110) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-(3-tert-butylphenoxy)-4-methylpentan-3-one.

Molecular Properties

Compound Name1-(3-tert-butylphenoxy)-4-methylpentan-3-one
PubChem CID39351110
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name1-(3-tert-butylphenoxy)-4-methylpentan-3-one
SMILESCC(C)C(=O)CCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C16H24O2/c1-12(2)15(17)9-10-18-14-8-6-7-13(11-14)16(3,4)5/h6-8,11-12H,9-10H2,1-5H3
InChIKeyBQOCAEZIUZNZJY-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-(3-tert-butylphenoxy)propanoate
CID 116659158
2-(3-tert-butylphenoxy)ethyl acetate
CID 20619578
(2S)-4-(3-tert-butylphenoxy)butan-2-amine
CID 39245152
3-(3-tert-butylphenoxy)-N'-hydroxypropanimidamide
CID 43169674
4-(3-tert-butylphenoxy)-2-methylbutan-2-ol
CID 79359889
3-(3-tert-butylphenoxy)propanimidamide
CID 43351835
3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine
CID 2994010
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 111174535
6-(3-tert-butylphenoxy)hexan-3-ol
CID 106802689
4-(3-tert-butylphenoxy)-2-(ethylamino)butanoic acid
CID 63035655
2-(3-tert-butylphenoxy)-N-(2-methylpropyl)acetamide
CID 112977536

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenoxy)-4-methylpentan-3-one?
The IUPAC name of 1-(3-tert-butylphenoxy)-4-methylpentan-3-one (CID 39351110) is 1-(3-tert-butylphenoxy)-4-methylpentan-3-one.
What is the SMILES notation for 1-(3-tert-butylphenoxy)-4-methylpentan-3-one?
The canonical SMILES for 1-(3-tert-butylphenoxy)-4-methylpentan-3-one is CC(C)C(=O)CCOc1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butylphenoxy)-4-methylpentan-3-one?
The InChIKey is BQOCAEZIUZNZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-12(2)15(17)9-10-18-14-8-6-7-13(11-14)16(3,4)5/h6-8,11-12H,9-10H2,1-5H3.
What are the key properties of 1-(3-tert-butylphenoxy)-4-methylpentan-3-one?
1-(3-tert-butylphenoxy)-4-methylpentan-3-one has a molecular weight of 248.37 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenoxy)-4-methylpentan-3-one is sourced from PubChem (CID 39351110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).