2,2-bis[(4-tert-butylphenyl)methyl]propane-1,3-diol

C25H36O2 — CID 11057694

IUPAC2,2-bis[(4-tert-butylphenyl)methyl]propane-1,3-diol
SMILESCC(C)(C)c1ccc(CC(CO)(CO)Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H36O2/c1-23(2,3)21-11-7-19(8-12-21)15-25(17-26,18-27)16-20-9-13-22(14-10-20)24(4,5)6/h7-14,26-27H,15-18H2,1-6H3
InChIKeyQVRCZGXIHHTQLS-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.04
Rot. Bonds6

About 2,2-bis[(4-tert-butylphenyl)methyl]propane-1,3-diol

2,2-bis[(4-tert-butylphenyl)methyl]propane-1,3-diol (PubChem CID 11057694) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is 2,2-bis[(4-tert-butylphenyl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2,2-bis[(4-tert-butylphenyl)methyl]propane-1,3-diol
PubChem CID11057694
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name2,2-bis[(4-tert-butylphenyl)methyl]propane-1,3-diol
SMILESCC(C)(C)c1ccc(CC(CO)(CO)Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H36O2/c1-23(2,3)21-11-7-19(8-12-21)15-25(17-26,18-27)16-20-9-13-22(14-10-20)24(4,5)6/h7-14,26-27H,15-18H2,1-6H3
InChIKeyQVRCZGXIHHTQLS-UHFFFAOYSA-N
XLogP5.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,2-bis[(4-tert-butylphenyl)methyl]propane-1,3-diol 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

1-tert-butyl-4-(2,2-dibenzyl-3-phenylpropyl)benzene
CID 101188647
1-(4-tert-butylphenyl)propane-2,2-diol
CID 175500089
1-(2-bromo-2-methylpropyl)-4-tert-butylbenzene
CID 82255100
3-(4-tert-butylphenyl)-2-cyclopropyl-2-methylpropan-1-ol
CID 83151038
1-(4-tert-butylphenyl)-2-(4-fluorophenyl)propan-2-ol
CID 65144980
2-[(4-tert-butylphenyl)methyl]-2-ethylbutan-1-amine
CID 63522510
1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene
CID 79447238
CID 162424412
CID 162424412
2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid
CID 63402911
2-[4-(2-amino-2-methylpropyl)phenyl]-2-methylpropan-1-ol
CID 117111989
1-tert-butyl-4-ethylbenzene
CID 157359507
1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene;ethane
CID 144989068

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(4-tert-butylphenyl)methyl]propane-1,3-diol?
The IUPAC name of 2,2-bis[(4-tert-butylphenyl)methyl]propane-1,3-diol (CID 11057694) is 2,2-bis[(4-tert-butylphenyl)methyl]propane-1,3-diol.
What is the SMILES notation for 2,2-bis[(4-tert-butylphenyl)methyl]propane-1,3-diol?
The canonical SMILES for 2,2-bis[(4-tert-butylphenyl)methyl]propane-1,3-diol is CC(C)(C)c1ccc(CC(CO)(CO)Cc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2,2-bis[(4-tert-butylphenyl)methyl]propane-1,3-diol?
The InChIKey is QVRCZGXIHHTQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O2/c1-23(2,3)21-11-7-19(8-12-21)15-25(17-26,18-27)16-20-9-13-22(14-10-20)24(4,5)6/h7-14,26-27H,15-18H2,1-6H3.
What are the key properties of 2,2-bis[(4-tert-butylphenyl)methyl]propane-1,3-diol?
2,2-bis[(4-tert-butylphenyl)methyl]propane-1,3-diol has a molecular weight of 368.56 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(4-tert-butylphenyl)methyl]propane-1,3-diol is sourced from PubChem (CID 11057694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).