6-(6-hydroxy-5-methyl-5-phenylhexoxy)-2,2-dimethylhexan-1-ol

C21H36O3 — CID 11772060

IUPAC6-(6-hydroxy-5-methyl-5-phenylhexoxy)-2,2-dimethylhexan-1-ol
SMILESCC(C)(CO)CCCCOCCCCC(C)(CO)c1ccccc1
InChIInChI=1S/C21H36O3/c1-20(2,17-22)13-7-9-15-24-16-10-8-14-21(3,18-23)19-11-5-4-6-12-19/h4-6,11-12,22-23H,7-10,13-18H2,1-3H3
InChIKeyWXYNGPNRDVNQNQ-UHFFFAOYSA-N
MW336.52 g/mol
LogP4.31
Rot. Bonds13

About 6-(6-hydroxy-5-methyl-5-phenylhexoxy)-2,2-dimethylhexan-1-ol

6-(6-hydroxy-5-methyl-5-phenylhexoxy)-2,2-dimethylhexan-1-ol (PubChem CID 11772060) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 6-(6-hydroxy-5-methyl-5-phenylhexoxy)-2,2-dimethylhexan-1-ol.

Molecular Properties

Compound Name6-(6-hydroxy-5-methyl-5-phenylhexoxy)-2,2-dimethylhexan-1-ol
PubChem CID11772060
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name6-(6-hydroxy-5-methyl-5-phenylhexoxy)-2,2-dimethylhexan-1-ol
SMILESCC(C)(CO)CCCCOCCCCC(C)(CO)c1ccccc1
InChIInChI=1S/C21H36O3/c1-20(2,17-22)13-7-9-15-24-16-10-8-14-21(3,18-23)19-11-5-4-6-12-19/h4-6,11-12,22-23H,7-10,13-18H2,1-3H3
InChIKeyWXYNGPNRDVNQNQ-UHFFFAOYSA-N
XLogP4.31
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-hydroxy-5-methyl-5-phenylhexoxy)-2,2-dimethylhexan-1-ol?
The IUPAC name of 6-(6-hydroxy-5-methyl-5-phenylhexoxy)-2,2-dimethylhexan-1-ol (CID 11772060) is 6-(6-hydroxy-5-methyl-5-phenylhexoxy)-2,2-dimethylhexan-1-ol.
What is the SMILES notation for 6-(6-hydroxy-5-methyl-5-phenylhexoxy)-2,2-dimethylhexan-1-ol?
The canonical SMILES for 6-(6-hydroxy-5-methyl-5-phenylhexoxy)-2,2-dimethylhexan-1-ol is CC(C)(CO)CCCCOCCCCC(C)(CO)c1ccccc1.
What is the InChIKey of 6-(6-hydroxy-5-methyl-5-phenylhexoxy)-2,2-dimethylhexan-1-ol?
The InChIKey is WXYNGPNRDVNQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-20(2,17-22)13-7-9-15-24-16-10-8-14-21(3,18-23)19-11-5-4-6-12-19/h4-6,11-12,22-23H,7-10,13-18H2,1-3H3.
What are the key properties of 6-(6-hydroxy-5-methyl-5-phenylhexoxy)-2,2-dimethylhexan-1-ol?
6-(6-hydroxy-5-methyl-5-phenylhexoxy)-2,2-dimethylhexan-1-ol has a molecular weight of 336.52 g/mol, XLogP of 4.31, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-hydroxy-5-methyl-5-phenylhexoxy)-2,2-dimethylhexan-1-ol is sourced from PubChem (CID 11772060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).