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

C8H12O3 — CID 54301989

IUPAC[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methanol
SMILESOCC1=C(CO)C2CCC1O2
InChIInChI=1S/C8H12O3/c9-3-5-6(4-10)8-2-1-7(5)11-8/h7-10H,1-4H2
InChIKeySEWJTFFTHGZLFW-UHFFFAOYSA-N
MW156.18 g/mol
LogP-0.17
Rot. Bonds2

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

[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methanol (PubChem CID 54301989) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is [3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methanol.

Molecular Properties

Compound Name[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methanol
PubChem CID54301989
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methanol
SMILESOCC1=C(CO)C2CCC1O2
InChIInChI=1S/C8H12O3/c9-3-5-6(4-10)8-2-1-7(5)11-8/h7-10H,1-4H2
InChIKeySEWJTFFTHGZLFW-UHFFFAOYSA-N
XLogP-0.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-0.17
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-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methanol?
The IUPAC name of [3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methanol (CID 54301989) is [3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methanol.
What is the SMILES notation for [3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methanol?
The canonical SMILES for [3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methanol is OCC1=C(CO)C2CCC1O2.
What is the InChIKey of [3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methanol?
The InChIKey is SEWJTFFTHGZLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c9-3-5-6(4-10)8-2-1-7(5)11-8/h7-10H,1-4H2.
What are the key properties of [3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methanol?
[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methanol has a molecular weight of 156.18 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]methanol is sourced from PubChem (CID 54301989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).