3-[4-[4-[4-(2-hydroxy-3,3-dimethyl-4-phenylbutoxy)-3-methylphenyl]heptan-4-yl]-2-methylphenoxy]propane-1,2-diol

C36H50O5 — CID 71516801

IUPAC3-[4-[4-[4-(2-hydroxy-3,3-dimethyl-4-phenylbutoxy)-3-methylphenyl]heptan-4-yl]-2-methylphenoxy]propane-1,2-diol
SMILESCCCC(CCC)(c1ccc(OCC(O)CO)c(C)c1)c1ccc(OCC(O)C(C)(C)Cc2ccccc2)c(C)c1
InChIInChI=1S/C36H50O5/c1-7-18-36(19-8-2,29-14-16-32(26(3)20-29)40-24-31(38)23-37)30-15-17-33(27(4)21-30)41-25-34(39)35(5,6)22-28-12-10-9-11-13-28/h9-17,20-21,31,34,37-39H,7-8,18-19,22-25H2,1-6H3
InChIKeyMXPQLUKNPUTDFJ-UHFFFAOYSA-N
MW562.79 g/mol
LogP6.93
Rot. Bonds16

About 3-[4-[4-[4-(2-hydroxy-3,3-dimethyl-4-phenylbutoxy)-3-methylphenyl]heptan-4-yl]-2-methylphenoxy]propane-1,2-diol

3-[4-[4-[4-(2-hydroxy-3,3-dimethyl-4-phenylbutoxy)-3-methylphenyl]heptan-4-yl]-2-methylphenoxy]propane-1,2-diol (PubChem CID 71516801) has the molecular formula C36H50O5 and a molecular weight of 562.79 g/mol. Its IUPAC name is 3-[4-[4-[4-(2-hydroxy-3,3-dimethyl-4-phenylbutoxy)-3-methylphenyl]heptan-4-yl]-2-methylphenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[4-[4-(2-hydroxy-3,3-dimethyl-4-phenylbutoxy)-3-methylphenyl]heptan-4-yl]-2-methylphenoxy]propane-1,2-diol
PubChem CID71516801
Molecular FormulaC36H50O5
Molecular Weight562.79 g/mol
Exact Mass562.37
IUPAC Name3-[4-[4-[4-(2-hydroxy-3,3-dimethyl-4-phenylbutoxy)-3-methylphenyl]heptan-4-yl]-2-methylphenoxy]propane-1,2-diol
SMILESCCCC(CCC)(c1ccc(OCC(O)CO)c(C)c1)c1ccc(OCC(O)C(C)(C)Cc2ccccc2)c(C)c1
InChIInChI=1S/C36H50O5/c1-7-18-36(19-8-2,29-14-16-32(26(3)20-29)40-24-31(38)23-37)30-15-17-33(27(4)21-30)41-25-34(39)35(5,6)22-28-12-10-9-11-13-28/h9-17,20-21,31,34,37-39H,7-8,18-19,22-25H2,1-6H3
InChIKeyMXPQLUKNPUTDFJ-UHFFFAOYSA-N
XLogP6.93
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[4-[4-(2-hydroxy-3,3-dimethyl-4-phenylbutoxy)-3-methylphenyl]heptan-4-yl]-2-methylphenoxy]propane-1,2-diol 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 3-[4-[4-[4-(2-hydroxy-3,3-dimethyl-4-phenylbutoxy)-3-methylphenyl]heptan-4-yl]-2-methylphenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[4-[4-(2-hydroxy-3,3-dimethyl-4-phenylbutoxy)-3-methylphenyl]heptan-4-yl]-2-methylphenoxy]propane-1,2-diol (CID 71516801) is 3-[4-[4-[4-(2-hydroxy-3,3-dimethyl-4-phenylbutoxy)-3-methylphenyl]heptan-4-yl]-2-methylphenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[4-[4-(2-hydroxy-3,3-dimethyl-4-phenylbutoxy)-3-methylphenyl]heptan-4-yl]-2-methylphenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[4-[4-(2-hydroxy-3,3-dimethyl-4-phenylbutoxy)-3-methylphenyl]heptan-4-yl]-2-methylphenoxy]propane-1,2-diol is CCCC(CCC)(c1ccc(OCC(O)CO)c(C)c1)c1ccc(OCC(O)C(C)(C)Cc2ccccc2)c(C)c1.
What is the InChIKey of 3-[4-[4-[4-(2-hydroxy-3,3-dimethyl-4-phenylbutoxy)-3-methylphenyl]heptan-4-yl]-2-methylphenoxy]propane-1,2-diol?
The InChIKey is MXPQLUKNPUTDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O5/c1-7-18-36(19-8-2,29-14-16-32(26(3)20-29)40-24-31(38)23-37)30-15-17-33(27(4)21-30)41-25-34(39)35(5,6)22-28-12-10-9-11-13-28/h9-17,20-21,31,34,37-39H,7-8,18-19,22-25H2,1-6H3.
What are the key properties of 3-[4-[4-[4-(2-hydroxy-3,3-dimethyl-4-phenylbutoxy)-3-methylphenyl]heptan-4-yl]-2-methylphenoxy]propane-1,2-diol?
3-[4-[4-[4-(2-hydroxy-3,3-dimethyl-4-phenylbutoxy)-3-methylphenyl]heptan-4-yl]-2-methylphenoxy]propane-1,2-diol has a molecular weight of 562.79 g/mol, XLogP of 6.93, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(2-hydroxy-3,3-dimethyl-4-phenylbutoxy)-3-methylphenyl]heptan-4-yl]-2-methylphenoxy]propane-1,2-diol is sourced from PubChem (CID 71516801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).