1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene

C16H26O — CID 70947393

IUPAC1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene
SMILESCCC(C)c1ccc(OCCC(C)(C)C)cc1
InChIInChI=1S/C16H26O/c1-6-13(2)14-7-9-15(10-8-14)17-12-11-16(3,4)5/h7-10,13H,6,11-12H2,1-5H3
InChIKeyAAPKSFBLXRXUHQ-UHFFFAOYSA-N
MW234.38 g/mol
LogP5.02
Rot. Bonds5

About 1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene

1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene (PubChem CID 70947393) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene
PubChem CID70947393
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene
SMILESCCC(C)c1ccc(OCCC(C)(C)C)cc1
InChIInChI=1S/C16H26O/c1-6-13(2)14-7-9-15(10-8-14)17-12-11-16(3,4)5/h7-10,13H,6,11-12H2,1-5H3
InChIKeyAAPKSFBLXRXUHQ-UHFFFAOYSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.38
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate
CID 107667958
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid
CID 107668766
1-[(2R)-butan-2-yl]-4-[2-[2-(4-methoxyphenoxy)ethoxy]ethoxy]benzene
CID 2282958
4-(4-butan-2-ylphenoxy)-2-(cyclopropylamino)-2-methylbutanenitrile
CID 107667842
3-(4-butan-2-ylphenoxy)-2,2-dimethylpropane-1-thiol
CID 107669469
1-butan-2-yl-4-(2-phenylethoxy)benzene
CID 90246528
6-(4-butan-2-ylphenoxy)hexan-3-amine
CID 107664234
1-butan-2-yl-4-(3,3-dimethylbutan-2-yloxy)benzene
CID 159159765
1-butan-2-yl-4-(2,4,4-trimethylpentan-2-yloxy)benzene
CID 129038236
2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile
CID 107667835
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene?
The IUPAC name of 1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene (CID 70947393) is 1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene.
What is the SMILES notation for 1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene?
The canonical SMILES for 1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene is CCC(C)c1ccc(OCCC(C)(C)C)cc1.
What is the InChIKey of 1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene?
The InChIKey is AAPKSFBLXRXUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-6-13(2)14-7-9-15(10-8-14)17-12-11-16(3,4)5/h7-10,13H,6,11-12H2,1-5H3.
What are the key properties of 1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene?
1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene has a molecular weight of 234.38 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene is sourced from PubChem (CID 70947393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).