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

C10H16O3 — CID 12515808

IUPAC2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-2-ol
SMILESCC(C)(O)C1C2C=CC(O2)C1CO
InChIInChI=1S/C10H16O3/c1-10(2,12)9-6(5-11)7-3-4-8(9)13-7/h3-4,6-9,11-12H,5H2,1-2H3
InChIKeyXLXIJHYVOZDYAW-UHFFFAOYSA-N
MW184.23 g/mol
LogP0.32
Rot. Bonds2

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

2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-2-ol (PubChem CID 12515808) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-2-ol
PubChem CID12515808
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-2-ol
SMILESCC(C)(O)C1C2C=CC(O2)C1CO
InChIInChI=1S/C10H16O3/c1-10(2,12)9-6(5-11)7-3-4-8(9)13-7/h3-4,6-9,11-12H,5H2,1-2H3
InChIKeyXLXIJHYVOZDYAW-UHFFFAOYSA-N
XLogP0.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-2-ol?
The IUPAC name of 2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-2-ol (CID 12515808) is 2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-2-ol?
The canonical SMILES for 2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-2-ol is CC(C)(O)C1C2C=CC(O2)C1CO.
What is the InChIKey of 2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-2-ol?
The InChIKey is XLXIJHYVOZDYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-10(2,12)9-6(5-11)7-3-4-8(9)13-7/h3-4,6-9,11-12H,5H2,1-2H3.
What are the key properties of 2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-2-ol?
2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-2-ol has a molecular weight of 184.23 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-2-ol is sourced from PubChem (CID 12515808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).