3-(2-butan-2-yloxyethoxy)perylene;methane

C28H32O2 — CID 161464662

IUPAC3-(2-butan-2-yloxyethoxy)perylene;methane
SMILESC.C.CCC(C)OCCOc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C26H24O2.2CH4/c1-3-17(2)27-15-16-28-24-14-13-22-20-10-5-8-18-7-4-9-19(25(18)20)21-11-6-12-23(24)26(21)22;;/h4-14,17H,3,15-16H2,1-2H3;2*1H4
InChIKeyWCGOIJMLZPURQQ-UHFFFAOYSA-N
MW400.56 g/mol
LogP8.20
Rot. Bonds6

About 3-(2-butan-2-yloxyethoxy)perylene;methane

3-(2-butan-2-yloxyethoxy)perylene;methane (PubChem CID 161464662) has the molecular formula C28H32O2 and a molecular weight of 400.56 g/mol. Its IUPAC name is 3-(2-butan-2-yloxyethoxy)perylene;methane.

Molecular Properties

Compound Name3-(2-butan-2-yloxyethoxy)perylene;methane
PubChem CID161464662
Molecular FormulaC28H32O2
Molecular Weight400.56 g/mol
Exact Mass400.24
IUPAC Name3-(2-butan-2-yloxyethoxy)perylene;methane
SMILESC.C.CCC(C)OCCOc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C26H24O2.2CH4/c1-3-17(2)27-15-16-28-24-14-13-22-20-10-5-8-18-7-4-9-19(25(18)20)21-11-6-12-23(24)26(21)22;;/h4-14,17H,3,15-16H2,1-2H3;2*1H4
InChIKeyWCGOIJMLZPURQQ-UHFFFAOYSA-N
XLogP8.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-butan-2-yloxyethoxy)perylene;methane?
The IUPAC name of 3-(2-butan-2-yloxyethoxy)perylene;methane (CID 161464662) is 3-(2-butan-2-yloxyethoxy)perylene;methane.
What is the SMILES notation for 3-(2-butan-2-yloxyethoxy)perylene;methane?
The canonical SMILES for 3-(2-butan-2-yloxyethoxy)perylene;methane is C.C.CCC(C)OCCOc1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of 3-(2-butan-2-yloxyethoxy)perylene;methane?
The InChIKey is WCGOIJMLZPURQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O2.2CH4/c1-3-17(2)27-15-16-28-24-14-13-22-20-10-5-8-18-7-4-9-19(25(18)20)21-11-6-12-23(24)26(21)22;;/h4-14,17H,3,15-16H2,1-2H3;2*1H4.
What are the key properties of 3-(2-butan-2-yloxyethoxy)perylene;methane?
3-(2-butan-2-yloxyethoxy)perylene;methane has a molecular weight of 400.56 g/mol, XLogP of 8.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butan-2-yloxyethoxy)perylene;methane is sourced from PubChem (CID 161464662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).