4-[4-hydroxybutoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol

C15H26O5 — CID 18710497

IUPAC4-[4-hydroxybutoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol
SMILESOCCCCOC(OCCCCO)C1CC2C=CC1O2
InChIInChI=1S/C15H26O5/c16-7-1-3-9-18-15(19-10-4-2-8-17)13-11-12-5-6-14(13)20-12/h5-6,12-17H,1-4,7-11H2
InChIKeyGCWHLSJGLLYHQF-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.23
Rot. Bonds11

About 4-[4-hydroxybutoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol

4-[4-hydroxybutoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol (PubChem CID 18710497) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-[4-hydroxybutoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol.

Molecular Properties

Compound Name4-[4-hydroxybutoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol
PubChem CID18710497
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name4-[4-hydroxybutoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol
SMILESOCCCCOC(OCCCCO)C1CC2C=CC1O2
InChIInChI=1S/C15H26O5/c16-7-1-3-9-18-15(19-10-4-2-8-17)13-11-12-5-6-14(13)20-12/h5-6,12-17H,1-4,7-11H2
InChIKeyGCWHLSJGLLYHQF-UHFFFAOYSA-N
XLogP1.23
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxybutoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol?
The IUPAC name of 4-[4-hydroxybutoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol (CID 18710497) is 4-[4-hydroxybutoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol.
What is the SMILES notation for 4-[4-hydroxybutoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol?
The canonical SMILES for 4-[4-hydroxybutoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol is OCCCCOC(OCCCCO)C1CC2C=CC1O2.
What is the InChIKey of 4-[4-hydroxybutoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol?
The InChIKey is GCWHLSJGLLYHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c16-7-1-3-9-18-15(19-10-4-2-8-17)13-11-12-5-6-14(13)20-12/h5-6,12-17H,1-4,7-11H2.
What are the key properties of 4-[4-hydroxybutoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol?
4-[4-hydroxybutoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol has a molecular weight of 286.37 g/mol, XLogP of 1.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxybutoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]butan-1-ol is sourced from PubChem (CID 18710497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).