1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one

C17H26O2 — CID 43411675

IUPAC1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
SMILESCC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C17H26O2/c1-13(18)11-19-15-9-7-14(8-10-15)17(5,6)12-16(2,3)4/h7-10H,11-12H2,1-6H3
InChIKeyWTIXLGSFUPUNDB-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.37
Rot. Bonds5

About 1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one

1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one (PubChem CID 43411675) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one.

Molecular Properties

Compound Name1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
PubChem CID43411675
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
SMILESCC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C17H26O2/c1-13(18)11-19-15-9-7-14(8-10-15)17(5,6)12-16(2,3)4/h7-10H,11-12H2,1-6H3
InChIKeyWTIXLGSFUPUNDB-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one with MolForge

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Related Compounds

ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
CID 17065223
2-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]propanoic acid
CID 4589828
3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 16778263
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 43537499
N-[2-(4-methylphenoxy)ethyl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19174747
1-[4-[4-(2-oxopropoxy)phenoxy]phenoxy]propan-2-one
CID 134691477
ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate
CID 144516438
[(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium
CID 27532172
1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone
CID 117336917
N-[1-(4-ethylphenyl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 3954033
bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate
CID 71386574
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate
CID 71672718

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one?
The IUPAC name of 1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one (CID 43411675) is 1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one.
What is the SMILES notation for 1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one?
The canonical SMILES for 1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one is CC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of 1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one?
The InChIKey is WTIXLGSFUPUNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-13(18)11-19-15-9-7-14(8-10-15)17(5,6)12-16(2,3)4/h7-10H,11-12H2,1-6H3.
What are the key properties of 1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one?
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one has a molecular weight of 262.39 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one is sourced from PubChem (CID 43411675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).