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

C10H16O4 — CID 18710487

IUPAC3-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol
SMILESOCCCOC(O)C1CC2C=CC1O2
InChIInChI=1S/C10H16O4/c11-4-1-5-13-10(12)8-6-7-2-3-9(8)14-7/h2-3,7-12H,1,4-6H2
InChIKeyNIBFOGWIZWFJJI-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.05
Rot. Bonds5

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

3-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol (PubChem CID 18710487) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 3-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol.

Molecular Properties

Compound Name3-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol
PubChem CID18710487
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name3-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol
SMILESOCCCOC(O)C1CC2C=CC1O2
InChIInChI=1S/C10H16O4/c11-4-1-5-13-10(12)8-6-7-2-3-9(8)14-7/h2-3,7-12H,1,4-6H2
InChIKeyNIBFOGWIZWFJJI-UHFFFAOYSA-N
XLogP0.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol?
The IUPAC name of 3-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol (CID 18710487) is 3-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol.
What is the SMILES notation for 3-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol?
The canonical SMILES for 3-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol is OCCCOC(O)C1CC2C=CC1O2.
What is the InChIKey of 3-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol?
The InChIKey is NIBFOGWIZWFJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c11-4-1-5-13-10(12)8-6-7-2-3-9(8)14-7/h2-3,7-12H,1,4-6H2.
What are the key properties of 3-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol?
3-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol has a molecular weight of 200.23 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methoxy]propan-1-ol is sourced from PubChem (CID 18710487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).