1-[1-[4-(2,2-dimethylpentan-3-yl)phenoxy]-2-methylpropoxy]adamantane

C27H42O2 — CID 126555405

IUPAC1-[1-[4-(2,2-dimethylpentan-3-yl)phenoxy]-2-methylpropoxy]adamantane
SMILESCCC(c1ccc(OC(OC23CC4CC(CC(C4)C2)C3)C(C)C)cc1)C(C)(C)C
InChIInChI=1S/C27H42O2/c1-7-24(26(4,5)6)22-8-10-23(11-9-22)28-25(18(2)3)29-27-15-19-12-20(16-27)14-21(13-19)17-27/h8-11,18-21,24-25H,7,12-17H2,1-6H3
InChIKeyPEHHIAIFVQUKCL-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.57
Rot. Bonds7

About 1-[1-[4-(2,2-dimethylpentan-3-yl)phenoxy]-2-methylpropoxy]adamantane

1-[1-[4-(2,2-dimethylpentan-3-yl)phenoxy]-2-methylpropoxy]adamantane (PubChem CID 126555405) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is 1-[1-[4-(2,2-dimethylpentan-3-yl)phenoxy]-2-methylpropoxy]adamantane.

Molecular Properties

Compound Name1-[1-[4-(2,2-dimethylpentan-3-yl)phenoxy]-2-methylpropoxy]adamantane
PubChem CID126555405
Molecular FormulaC27H42O2
Molecular Weight398.63 g/mol
Exact Mass398.32
IUPAC Name1-[1-[4-(2,2-dimethylpentan-3-yl)phenoxy]-2-methylpropoxy]adamantane
SMILESCCC(c1ccc(OC(OC23CC4CC(CC(C4)C2)C3)C(C)C)cc1)C(C)(C)C
InChIInChI=1S/C27H42O2/c1-7-24(26(4,5)6)22-8-10-23(11-9-22)28-25(18(2)3)29-27-15-19-12-20(16-27)14-21(13-19)17-27/h8-11,18-21,24-25H,7,12-17H2,1-6H3
InChIKeyPEHHIAIFVQUKCL-UHFFFAOYSA-N
XLogP7.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(2,2-dimethylpentan-3-yl)phenoxy]-2-methylpropoxy]adamantane?
The IUPAC name of 1-[1-[4-(2,2-dimethylpentan-3-yl)phenoxy]-2-methylpropoxy]adamantane (CID 126555405) is 1-[1-[4-(2,2-dimethylpentan-3-yl)phenoxy]-2-methylpropoxy]adamantane.
What is the SMILES notation for 1-[1-[4-(2,2-dimethylpentan-3-yl)phenoxy]-2-methylpropoxy]adamantane?
The canonical SMILES for 1-[1-[4-(2,2-dimethylpentan-3-yl)phenoxy]-2-methylpropoxy]adamantane is CCC(c1ccc(OC(OC23CC4CC(CC(C4)C2)C3)C(C)C)cc1)C(C)(C)C.
What is the InChIKey of 1-[1-[4-(2,2-dimethylpentan-3-yl)phenoxy]-2-methylpropoxy]adamantane?
The InChIKey is PEHHIAIFVQUKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O2/c1-7-24(26(4,5)6)22-8-10-23(11-9-22)28-25(18(2)3)29-27-15-19-12-20(16-27)14-21(13-19)17-27/h8-11,18-21,24-25H,7,12-17H2,1-6H3.
What are the key properties of 1-[1-[4-(2,2-dimethylpentan-3-yl)phenoxy]-2-methylpropoxy]adamantane?
1-[1-[4-(2,2-dimethylpentan-3-yl)phenoxy]-2-methylpropoxy]adamantane has a molecular weight of 398.63 g/mol, XLogP of 7.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(2,2-dimethylpentan-3-yl)phenoxy]-2-methylpropoxy]adamantane is sourced from PubChem (CID 126555405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).