1-tert-butyl-4-[[4-(3-methyloctan-4-yl)phenoxy]methyl]benzene

C26H38O — CID 123902937

IUPAC1-tert-butyl-4-[[4-(3-methyloctan-4-yl)phenoxy]methyl]benzene
SMILESCCCCC(c1ccc(OCc2ccc(C(C)(C)C)cc2)cc1)C(C)CC
InChIInChI=1S/C26H38O/c1-7-9-10-25(20(3)8-2)22-13-17-24(18-14-22)27-19-21-11-15-23(16-12-21)26(4,5)6/h11-18,20,25H,7-10,19H2,1-6H3
InChIKeyLMVHXLPIAXAPJV-UHFFFAOYSA-N
MW366.59 g/mol
LogP7.88
Rot. Bonds9

About 1-tert-butyl-4-[[4-(3-methyloctan-4-yl)phenoxy]methyl]benzene

1-tert-butyl-4-[[4-(3-methyloctan-4-yl)phenoxy]methyl]benzene (PubChem CID 123902937) has the molecular formula C26H38O and a molecular weight of 366.59 g/mol. Its IUPAC name is 1-tert-butyl-4-[[4-(3-methyloctan-4-yl)phenoxy]methyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[[4-(3-methyloctan-4-yl)phenoxy]methyl]benzene
PubChem CID123902937
Molecular FormulaC26H38O
Molecular Weight366.59 g/mol
Exact Mass366.29
IUPAC Name1-tert-butyl-4-[[4-(3-methyloctan-4-yl)phenoxy]methyl]benzene
SMILESCCCCC(c1ccc(OCc2ccc(C(C)(C)C)cc2)cc1)C(C)CC
InChIInChI=1S/C26H38O/c1-7-9-10-25(20(3)8-2)22-13-17-24(18-14-22)27-19-21-11-15-23(16-12-21)26(4,5)6/h11-18,20,25H,7-10,19H2,1-6H3
InChIKeyLMVHXLPIAXAPJV-UHFFFAOYSA-N
XLogP7.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-tert-butyl-4-[[4-(3-methyloctan-4-yl)phenoxy]methyl]benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[[4-(3-methyloctan-4-yl)phenoxy]methyl]benzene?
The IUPAC name of 1-tert-butyl-4-[[4-(3-methyloctan-4-yl)phenoxy]methyl]benzene (CID 123902937) is 1-tert-butyl-4-[[4-(3-methyloctan-4-yl)phenoxy]methyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[[4-(3-methyloctan-4-yl)phenoxy]methyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[[4-(3-methyloctan-4-yl)phenoxy]methyl]benzene is CCCCC(c1ccc(OCc2ccc(C(C)(C)C)cc2)cc1)C(C)CC.
What is the InChIKey of 1-tert-butyl-4-[[4-(3-methyloctan-4-yl)phenoxy]methyl]benzene?
The InChIKey is LMVHXLPIAXAPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O/c1-7-9-10-25(20(3)8-2)22-13-17-24(18-14-22)27-19-21-11-15-23(16-12-21)26(4,5)6/h11-18,20,25H,7-10,19H2,1-6H3.
What are the key properties of 1-tert-butyl-4-[[4-(3-methyloctan-4-yl)phenoxy]methyl]benzene?
1-tert-butyl-4-[[4-(3-methyloctan-4-yl)phenoxy]methyl]benzene has a molecular weight of 366.59 g/mol, XLogP of 7.88, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[4-(3-methyloctan-4-yl)phenoxy]methyl]benzene is sourced from PubChem (CID 123902937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).