1-(2-hydroxy-7,7-dimethyl-6-phenoxyoct-4-ynoxy)-7,7-dimethyl-6-phenoxyoct-4-yn-2-ol

C32H42O5 — CID 70115782

IUPAC1-(2-hydroxy-7,7-dimethyl-6-phenoxyoct-4-ynoxy)-7,7-dimethyl-6-phenoxyoct-4-yn-2-ol
SMILESCC(C)(C)C(C#CCC(O)COCC(O)CC#CC(Oc1ccccc1)C(C)(C)C)Oc1ccccc1
InChIInChI=1S/C32H42O5/c1-31(2,3)29(36-27-17-9-7-10-18-27)21-13-15-25(33)23-35-24-26(34)16-14-22-30(32(4,5)6)37-28-19-11-8-12-20-28/h7-12,17-20,25-26,29-30,33-34H,15-16,23-24H2,1-6H3
InChIKeyNDTJODLAYRGTDW-UHFFFAOYSA-N
MW506.68 g/mol
LogP5.50
Rot. Bonds10

About 1-(2-hydroxy-7,7-dimethyl-6-phenoxyoct-4-ynoxy)-7,7-dimethyl-6-phenoxyoct-4-yn-2-ol

1-(2-hydroxy-7,7-dimethyl-6-phenoxyoct-4-ynoxy)-7,7-dimethyl-6-phenoxyoct-4-yn-2-ol (PubChem CID 70115782) has the molecular formula C32H42O5 and a molecular weight of 506.68 g/mol. Its IUPAC name is 1-(2-hydroxy-7,7-dimethyl-6-phenoxyoct-4-ynoxy)-7,7-dimethyl-6-phenoxyoct-4-yn-2-ol.

Molecular Properties

Compound Name1-(2-hydroxy-7,7-dimethyl-6-phenoxyoct-4-ynoxy)-7,7-dimethyl-6-phenoxyoct-4-yn-2-ol
PubChem CID70115782
Molecular FormulaC32H42O5
Molecular Weight506.68 g/mol
Exact Mass506.30
IUPAC Name1-(2-hydroxy-7,7-dimethyl-6-phenoxyoct-4-ynoxy)-7,7-dimethyl-6-phenoxyoct-4-yn-2-ol
SMILESCC(C)(C)C(C#CCC(O)COCC(O)CC#CC(Oc1ccccc1)C(C)(C)C)Oc1ccccc1
InChIInChI=1S/C32H42O5/c1-31(2,3)29(36-27-17-9-7-10-18-27)21-13-15-25(33)23-35-24-26(34)16-14-22-30(32(4,5)6)37-28-19-11-8-12-20-28/h7-12,17-20,25-26,29-30,33-34H,15-16,23-24H2,1-6H3
InChIKeyNDTJODLAYRGTDW-UHFFFAOYSA-N
XLogP5.50
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-7,7-dimethyl-6-phenoxyoct-4-ynoxy)-7,7-dimethyl-6-phenoxyoct-4-yn-2-ol?
The IUPAC name of 1-(2-hydroxy-7,7-dimethyl-6-phenoxyoct-4-ynoxy)-7,7-dimethyl-6-phenoxyoct-4-yn-2-ol (CID 70115782) is 1-(2-hydroxy-7,7-dimethyl-6-phenoxyoct-4-ynoxy)-7,7-dimethyl-6-phenoxyoct-4-yn-2-ol.
What is the SMILES notation for 1-(2-hydroxy-7,7-dimethyl-6-phenoxyoct-4-ynoxy)-7,7-dimethyl-6-phenoxyoct-4-yn-2-ol?
The canonical SMILES for 1-(2-hydroxy-7,7-dimethyl-6-phenoxyoct-4-ynoxy)-7,7-dimethyl-6-phenoxyoct-4-yn-2-ol is CC(C)(C)C(C#CCC(O)COCC(O)CC#CC(Oc1ccccc1)C(C)(C)C)Oc1ccccc1.
What is the InChIKey of 1-(2-hydroxy-7,7-dimethyl-6-phenoxyoct-4-ynoxy)-7,7-dimethyl-6-phenoxyoct-4-yn-2-ol?
The InChIKey is NDTJODLAYRGTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O5/c1-31(2,3)29(36-27-17-9-7-10-18-27)21-13-15-25(33)23-35-24-26(34)16-14-22-30(32(4,5)6)37-28-19-11-8-12-20-28/h7-12,17-20,25-26,29-30,33-34H,15-16,23-24H2,1-6H3.
What are the key properties of 1-(2-hydroxy-7,7-dimethyl-6-phenoxyoct-4-ynoxy)-7,7-dimethyl-6-phenoxyoct-4-yn-2-ol?
1-(2-hydroxy-7,7-dimethyl-6-phenoxyoct-4-ynoxy)-7,7-dimethyl-6-phenoxyoct-4-yn-2-ol has a molecular weight of 506.68 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-7,7-dimethyl-6-phenoxyoct-4-ynoxy)-7,7-dimethyl-6-phenoxyoct-4-yn-2-ol is sourced from PubChem (CID 70115782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).