2-[4-(2-adamantyloxy)phenoxy]adamantane

C26H34O2 — CID 90418734

IUPAC2-[4-(2-adamantyloxy)phenoxy]adamantane
SMILESc1cc(OC2C3CC4CC(C3)CC2C4)ccc1OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H34O2/c1-2-24(28-26-21-11-17-6-18(13-21)14-22(26)12-17)4-3-23(1)27-25-19-7-15-5-16(9-19)10-20(25)8-15/h1-4,15-22,25-26H,5-14H2
InChIKeyLDRYLFIPTSSIEC-UHFFFAOYSA-N
MW378.56 g/mol
LogP6.09
Rot. Bonds4

About 2-[4-(2-adamantyloxy)phenoxy]adamantane

2-[4-(2-adamantyloxy)phenoxy]adamantane (PubChem CID 90418734) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-[4-(2-adamantyloxy)phenoxy]adamantane.

Molecular Properties

Compound Name2-[4-(2-adamantyloxy)phenoxy]adamantane
PubChem CID90418734
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name2-[4-(2-adamantyloxy)phenoxy]adamantane
SMILESc1cc(OC2C3CC4CC(C3)CC2C4)ccc1OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H34O2/c1-2-24(28-26-21-11-17-6-18(13-21)14-22(26)12-17)4-3-23(1)27-25-19-7-15-5-16(9-19)10-20(25)8-15/h1-4,15-22,25-26H,5-14H2
InChIKeyLDRYLFIPTSSIEC-UHFFFAOYSA-N
XLogP6.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-adamantyloxy)phenoxy]adamantane?
The IUPAC name of 2-[4-(2-adamantyloxy)phenoxy]adamantane (CID 90418734) is 2-[4-(2-adamantyloxy)phenoxy]adamantane.
What is the SMILES notation for 2-[4-(2-adamantyloxy)phenoxy]adamantane?
The canonical SMILES for 2-[4-(2-adamantyloxy)phenoxy]adamantane is c1cc(OC2C3CC4CC(C3)CC2C4)ccc1OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[4-(2-adamantyloxy)phenoxy]adamantane?
The InChIKey is LDRYLFIPTSSIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2/c1-2-24(28-26-21-11-17-6-18(13-21)14-22(26)12-17)4-3-23(1)27-25-19-7-15-5-16(9-19)10-20(25)8-15/h1-4,15-22,25-26H,5-14H2.
What are the key properties of 2-[4-(2-adamantyloxy)phenoxy]adamantane?
2-[4-(2-adamantyloxy)phenoxy]adamantane has a molecular weight of 378.56 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-adamantyloxy)phenoxy]adamantane is sourced from PubChem (CID 90418734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).