1-(3,5-ditert-butylphenoxy)butan-2-one

C18H28O2 — CID 63567284

IUPAC1-(3,5-ditert-butylphenoxy)butan-2-one
SMILESCCC(=O)COc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C18H28O2/c1-8-15(19)12-20-16-10-13(17(2,3)4)9-14(11-16)18(5,6)7/h9-11H,8,12H2,1-7H3
InChIKeyLCIQDXGEIWOEEK-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.64
Rot. Bonds4

About 1-(3,5-ditert-butylphenoxy)butan-2-one

1-(3,5-ditert-butylphenoxy)butan-2-one (PubChem CID 63567284) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-(3,5-ditert-butylphenoxy)butan-2-one.

Molecular Properties

Compound Name1-(3,5-ditert-butylphenoxy)butan-2-one
PubChem CID63567284
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name1-(3,5-ditert-butylphenoxy)butan-2-one
SMILESCCC(=O)COc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C18H28O2/c1-8-15(19)12-20-16-10-13(17(2,3)4)9-14(11-16)18(5,6)7/h9-11H,8,12H2,1-7H3
InChIKeyLCIQDXGEIWOEEK-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-ditert-butyl-5-[(3,5-ditert-butylphenoxy)methoxy]benzene
CID 21044549
1-butoxy-3,5-ditert-butylbenzene
CID 57175272
methyl 3-(3,5-ditert-butylphenoxy)propanoate
CID 43132278
1-(3-methylphenoxy)butan-2-one
CID 19100291
(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
CID 90306744
CID 57299008
CID 57299008
1-(4-phenylphenoxy)butan-2-one
CID 62041258
1-(2,3-dihydro-1H-inden-5-yloxy)butan-2-one
CID 62038923
(3,5-ditert-butylphenyl) N-ethyl-N-methylcarbamate
CID 68735329
1-(3-tert-butyl-5-methoxyphenyl)propan-1-one
CID 147927308
tert-butyl 2-(3-ethyl-5-hydroxyphenoxy)acetate
CID 58944391
2-[3,5-bis(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
CID 78760649

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butylphenoxy)butan-2-one?
The IUPAC name of 1-(3,5-ditert-butylphenoxy)butan-2-one (CID 63567284) is 1-(3,5-ditert-butylphenoxy)butan-2-one.
What is the SMILES notation for 1-(3,5-ditert-butylphenoxy)butan-2-one?
The canonical SMILES for 1-(3,5-ditert-butylphenoxy)butan-2-one is CCC(=O)COc1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butylphenoxy)butan-2-one?
The InChIKey is LCIQDXGEIWOEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-8-15(19)12-20-16-10-13(17(2,3)4)9-14(11-16)18(5,6)7/h9-11H,8,12H2,1-7H3.
What are the key properties of 1-(3,5-ditert-butylphenoxy)butan-2-one?
1-(3,5-ditert-butylphenoxy)butan-2-one has a molecular weight of 276.42 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butylphenoxy)butan-2-one is sourced from PubChem (CID 63567284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).