1-[4-[2-(1-propan-2-yloxyethoxy)ethoxy]phenyl]adamantane

C23H34O3 — CID 59782890

IUPAC1-[4-[2-(1-propan-2-yloxyethoxy)ethoxy]phenyl]adamantane
SMILESCC(C)OC(C)OCCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H34O3/c1-16(2)26-17(3)24-8-9-25-22-6-4-21(5-7-22)23-13-18-10-19(14-23)12-20(11-18)15-23/h4-7,16-20H,8-15H2,1-3H3
InChIKeyWLTMKZMPIHDVPA-UHFFFAOYSA-N
MW358.52 g/mol
LogP5.32
Rot. Bonds8

About 1-[4-[2-(1-propan-2-yloxyethoxy)ethoxy]phenyl]adamantane

1-[4-[2-(1-propan-2-yloxyethoxy)ethoxy]phenyl]adamantane (PubChem CID 59782890) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 1-[4-[2-(1-propan-2-yloxyethoxy)ethoxy]phenyl]adamantane.

Molecular Properties

Compound Name1-[4-[2-(1-propan-2-yloxyethoxy)ethoxy]phenyl]adamantane
PubChem CID59782890
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name1-[4-[2-(1-propan-2-yloxyethoxy)ethoxy]phenyl]adamantane
SMILESCC(C)OC(C)OCCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H34O3/c1-16(2)26-17(3)24-8-9-25-22-6-4-21(5-7-22)23-13-18-10-19(14-23)12-20(11-18)15-23/h4-7,16-20H,8-15H2,1-3H3
InChIKeyWLTMKZMPIHDVPA-UHFFFAOYSA-N
XLogP5.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[2-(1-propan-2-yloxyethoxy)ethoxy]phenyl]adamantane?
The IUPAC name of 1-[4-[2-(1-propan-2-yloxyethoxy)ethoxy]phenyl]adamantane (CID 59782890) is 1-[4-[2-(1-propan-2-yloxyethoxy)ethoxy]phenyl]adamantane.
What is the SMILES notation for 1-[4-[2-(1-propan-2-yloxyethoxy)ethoxy]phenyl]adamantane?
The canonical SMILES for 1-[4-[2-(1-propan-2-yloxyethoxy)ethoxy]phenyl]adamantane is CC(C)OC(C)OCCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[4-[2-(1-propan-2-yloxyethoxy)ethoxy]phenyl]adamantane?
The InChIKey is WLTMKZMPIHDVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O3/c1-16(2)26-17(3)24-8-9-25-22-6-4-21(5-7-22)23-13-18-10-19(14-23)12-20(11-18)15-23/h4-7,16-20H,8-15H2,1-3H3.
What are the key properties of 1-[4-[2-(1-propan-2-yloxyethoxy)ethoxy]phenyl]adamantane?
1-[4-[2-(1-propan-2-yloxyethoxy)ethoxy]phenyl]adamantane has a molecular weight of 358.52 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-propan-2-yloxyethoxy)ethoxy]phenyl]adamantane is sourced from PubChem (CID 59782890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).