1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one

C17H26O2 — CID 95468528

IUPAC1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one
SMILESCOc1ccc(C(=O)CC(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C17H26O2/c1-16(2,3)11-14(18)12-8-9-15(19-7)13(10-12)17(4,5)6/h8-10H,11H2,1-7H3
InChIKeyRPXAMHJWIJRUMU-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.61
Rot. Bonds3

About 1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one

1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one (PubChem CID 95468528) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one
PubChem CID95468528
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one
SMILESCOc1ccc(C(=O)CC(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C17H26O2/c1-16(2,3)11-14(18)12-8-9-15(19-7)13(10-12)17(4,5)6/h8-10H,11H2,1-7H3
InChIKeyRPXAMHJWIJRUMU-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone
CID 82129796
2-amino-1-(3-tert-butyl-4-methoxyphenyl)ethanone
CID 82048891
5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82050031
(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid
CID 82049439
1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one
CID 102444270
1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one
CID 43337636
1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione
CID 94693468
3-tert-butyl-4-methoxy-N-propylbenzamide
CID 110761278
3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919316
(E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 82090753
1-(3-tert-butyl-4-methoxyphenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826728
[4-(hydroxymethyl)phenyl]methyl 3-tert-butyl-4-methoxybenzoate
CID 21474532

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one (CID 95468528) is 1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one is COc1ccc(C(=O)CC(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one?
The InChIKey is RPXAMHJWIJRUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-16(2,3)11-14(18)12-8-9-15(19-7)13(10-12)17(4,5)6/h8-10H,11H2,1-7H3.
What are the key properties of 1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one?
1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one has a molecular weight of 262.39 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 95468528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).