3-[3-hydroxypropoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol

C13H22O5 — CID 18710482

IUPAC3-[3-hydroxypropoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol
SMILESOCCCOC(OCCCO)C1CC2C=CC1O2
InChIInChI=1S/C13H22O5/c14-5-1-7-16-13(17-8-2-6-15)11-9-10-3-4-12(11)18-10/h3-4,10-15H,1-2,5-9H2
InChIKeyFVVHCFUJCNIRMI-UHFFFAOYSA-N
MW258.31 g/mol
LogP0.45
Rot. Bonds9

About 3-[3-hydroxypropoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol

3-[3-hydroxypropoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol (PubChem CID 18710482) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-[3-hydroxypropoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol.

Molecular Properties

Compound Name3-[3-hydroxypropoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol
PubChem CID18710482
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name3-[3-hydroxypropoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol
SMILESOCCCOC(OCCCO)C1CC2C=CC1O2
InChIInChI=1S/C13H22O5/c14-5-1-7-16-13(17-8-2-6-15)11-9-10-3-4-12(11)18-10/h3-4,10-15H,1-2,5-9H2
InChIKeyFVVHCFUJCNIRMI-UHFFFAOYSA-N
XLogP0.45
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 50.45
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'}

Analyze 3-[3-hydroxypropoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxypropoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol?
The IUPAC name of 3-[3-hydroxypropoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol (CID 18710482) is 3-[3-hydroxypropoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol.
What is the SMILES notation for 3-[3-hydroxypropoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol?
The canonical SMILES for 3-[3-hydroxypropoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol is OCCCOC(OCCCO)C1CC2C=CC1O2.
What is the InChIKey of 3-[3-hydroxypropoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol?
The InChIKey is FVVHCFUJCNIRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c14-5-1-7-16-13(17-8-2-6-15)11-9-10-3-4-12(11)18-10/h3-4,10-15H,1-2,5-9H2.
What are the key properties of 3-[3-hydroxypropoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol?
3-[3-hydroxypropoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol has a molecular weight of 258.31 g/mol, XLogP of 0.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxypropoxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol is sourced from PubChem (CID 18710482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).