[3-ethyl-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol

C10H16O3 — CID 89307426

IUPAC[3-ethyl-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
SMILESCCC1(CO)C2C=CC(O2)C1CO
InChIInChI=1S/C10H16O3/c1-2-10(6-12)7(5-11)8-3-4-9(10)13-8/h3-4,7-9,11-12H,2,5-6H2,1H3
InChIKeyJOLKPIHZXDBDQM-UHFFFAOYSA-N
MW184.23 g/mol
LogP0.32
Rot. Bonds3

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

[3-ethyl-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol (PubChem CID 89307426) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is [3-ethyl-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol.

Molecular Properties

Compound Name[3-ethyl-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
PubChem CID89307426
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name[3-ethyl-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
SMILESCCC1(CO)C2C=CC(O2)C1CO
InChIInChI=1S/C10H16O3/c1-2-10(6-12)7(5-11)8-3-4-9(10)13-8/h3-4,7-9,11-12H,2,5-6H2,1H3
InChIKeyJOLKPIHZXDBDQM-UHFFFAOYSA-N
XLogP0.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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 [3-ethyl-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The IUPAC name of [3-ethyl-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol (CID 89307426) is [3-ethyl-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol.
What is the SMILES notation for [3-ethyl-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The canonical SMILES for [3-ethyl-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol is CCC1(CO)C2C=CC(O2)C1CO.
What is the InChIKey of [3-ethyl-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The InChIKey is JOLKPIHZXDBDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-10(6-12)7(5-11)8-3-4-9(10)13-8/h3-4,7-9,11-12H,2,5-6H2,1H3.
What are the key properties of [3-ethyl-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
[3-ethyl-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol has a molecular weight of 184.23 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol is sourced from PubChem (CID 89307426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).