1-(1-adamantyl)-3,5-bis[2,4-bis(prop-2-enoxy)phenyl]adamantane

C44H54O4 — CID 68810316

IUPAC1-(1-adamantyl)-3,5-bis[2,4-bis(prop-2-enoxy)phenyl]adamantane
SMILESC=CCOc1ccc(C23CC4CC(c5ccc(OCC=C)cc5OCC=C)(C2)CC(C25CC6CC(CC(C6)C2)C5)(C4)C3)c(OCC=C)c1
InChIInChI=1S/C44H54O4/c1-5-13-45-35-9-11-37(39(20-35)47-15-7-3)41-22-34-23-42(28-41,38-12-10-36(46-14-6-2)21-40(38)48-16-8-4)30-44(27-34,29-41)43-24-31-17-32(25-43)19-33(18-31)26-43/h5-12,20-21,31-34H,1-4,13-19,22-30H2
InChIKeyVDLOZWGWTGWBOD-UHFFFAOYSA-N
MW646.91 g/mol
LogP10.32
Rot. Bonds15

About 1-(1-adamantyl)-3,5-bis[2,4-bis(prop-2-enoxy)phenyl]adamantane

1-(1-adamantyl)-3,5-bis[2,4-bis(prop-2-enoxy)phenyl]adamantane (PubChem CID 68810316) has the molecular formula C44H54O4 and a molecular weight of 646.91 g/mol. Its IUPAC name is 1-(1-adamantyl)-3,5-bis[2,4-bis(prop-2-enoxy)phenyl]adamantane.

Molecular Properties

Compound Name1-(1-adamantyl)-3,5-bis[2,4-bis(prop-2-enoxy)phenyl]adamantane
PubChem CID68810316
Molecular FormulaC44H54O4
Molecular Weight646.91 g/mol
Exact Mass646.40
IUPAC Name1-(1-adamantyl)-3,5-bis[2,4-bis(prop-2-enoxy)phenyl]adamantane
SMILESC=CCOc1ccc(C23CC4CC(c5ccc(OCC=C)cc5OCC=C)(C2)CC(C25CC6CC(CC(C6)C2)C5)(C4)C3)c(OCC=C)c1
InChIInChI=1S/C44H54O4/c1-5-13-45-35-9-11-37(39(20-35)47-15-7-3)41-22-34-23-42(28-41,38-12-10-36(46-14-6-2)21-40(38)48-16-8-4)30-44(27-34,29-41)43-24-31-17-32(25-43)19-33(18-31)26-43/h5-12,20-21,31-34H,1-4,13-19,22-30H2
InChIKeyVDLOZWGWTGWBOD-UHFFFAOYSA-N
XLogP10.32
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.91
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3,5-bis[2,4-bis(prop-2-enoxy)phenyl]adamantane?
The IUPAC name of 1-(1-adamantyl)-3,5-bis[2,4-bis(prop-2-enoxy)phenyl]adamantane (CID 68810316) is 1-(1-adamantyl)-3,5-bis[2,4-bis(prop-2-enoxy)phenyl]adamantane.
What is the SMILES notation for 1-(1-adamantyl)-3,5-bis[2,4-bis(prop-2-enoxy)phenyl]adamantane?
The canonical SMILES for 1-(1-adamantyl)-3,5-bis[2,4-bis(prop-2-enoxy)phenyl]adamantane is C=CCOc1ccc(C23CC4CC(c5ccc(OCC=C)cc5OCC=C)(C2)CC(C25CC6CC(CC(C6)C2)C5)(C4)C3)c(OCC=C)c1.
What is the InChIKey of 1-(1-adamantyl)-3,5-bis[2,4-bis(prop-2-enoxy)phenyl]adamantane?
The InChIKey is VDLOZWGWTGWBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54O4/c1-5-13-45-35-9-11-37(39(20-35)47-15-7-3)41-22-34-23-42(28-41,38-12-10-36(46-14-6-2)21-40(38)48-16-8-4)30-44(27-34,29-41)43-24-31-17-32(25-43)19-33(18-31)26-43/h5-12,20-21,31-34H,1-4,13-19,22-30H2.
What are the key properties of 1-(1-adamantyl)-3,5-bis[2,4-bis(prop-2-enoxy)phenyl]adamantane?
1-(1-adamantyl)-3,5-bis[2,4-bis(prop-2-enoxy)phenyl]adamantane has a molecular weight of 646.91 g/mol, XLogP of 10.32, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3,5-bis[2,4-bis(prop-2-enoxy)phenyl]adamantane is sourced from PubChem (CID 68810316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).