3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol

C28H40O4 — CID 69334359

About 3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol

3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol (PubChem CID 69334359) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is 3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
• PubChem CID: 69334359
• Molecular Formula: C28H40O4
• Molecular Weight: 440.62 g/mol
• Exact Mass: 440.29
• IUPAC Name: 3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
• SMILES: CCC(CC)(c1ccc(C=CC(O)C(C)(C)C)cc1)c1ccc(OCC(O)CO)c(C)c1
• InChI: InChI=1S/C28H40O4/c1-7-28(8-2,23-14-15-25(20(3)17-23)32-19-24(30)18-29)22-12-9-21(10-13-22)11-16-26(31)27(4,5)6/h9-17,24,26,29-31H,7-8,18-19H2,1-6H3
• InChIKey: QEXIAXONIZEXLY-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?

The IUPAC name of 3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol (CID 69334359) is 3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol.

What is the SMILES notation for 3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?

The canonical SMILES for 3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol is CCC(CC)(c1ccc(C=CC(O)C(C)(C)C)cc1)c1ccc(OCC(O)CO)c(C)c1.

What is the InChIKey of 3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?

The InChIKey is QEXIAXONIZEXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O4/c1-7-28(8-2,23-14-15-25(20(3)17-23)32-19-24(30)18-29)22-12-9-21(10-13-22)11-16-26(31)27(4,5)6/h9-17,24,26,29-31H,7-8,18-19H2,1-6H3.

What are the key properties of 3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?

3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol has a molecular weight of 440.62 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol is sourced from PubChem (CID 69334359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).