[3-(hydroxymethyl)-4-methoxy-1-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanol

C12H20O3 — CID 142765237

IUPAC[3-(hydroxymethyl)-4-methoxy-1-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanol
SMILESCOC12C=CC(C)(CC1)C(CO)C2CO
InChIInChI=1S/C12H20O3/c1-11-3-5-12(15-2,6-4-11)10(8-14)9(11)7-13/h3,5,9-10,13-14H,4,6-8H2,1-2H3
InChIKeyNWMJMVPNRVIXMG-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.96
Rot. Bonds3

About [3-(hydroxymethyl)-4-methoxy-1-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanol

[3-(hydroxymethyl)-4-methoxy-1-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanol (PubChem CID 142765237) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [3-(hydroxymethyl)-4-methoxy-1-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanol.

Molecular Properties

Compound Name[3-(hydroxymethyl)-4-methoxy-1-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanol
PubChem CID142765237
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[3-(hydroxymethyl)-4-methoxy-1-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanol
SMILESCOC12C=CC(C)(CC1)C(CO)C2CO
InChIInChI=1S/C12H20O3/c1-11-3-5-12(15-2,6-4-11)10(8-14)9(11)7-13/h3,5,9-10,13-14H,4,6-8H2,1-2H3
InChIKeyNWMJMVPNRVIXMG-UHFFFAOYSA-N
XLogP0.96
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.96
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)-4-methoxy-1-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanol?
The IUPAC name of [3-(hydroxymethyl)-4-methoxy-1-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanol (CID 142765237) is [3-(hydroxymethyl)-4-methoxy-1-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanol.
What is the SMILES notation for [3-(hydroxymethyl)-4-methoxy-1-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanol?
The canonical SMILES for [3-(hydroxymethyl)-4-methoxy-1-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanol is COC12C=CC(C)(CC1)C(CO)C2CO.
What is the InChIKey of [3-(hydroxymethyl)-4-methoxy-1-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanol?
The InChIKey is NWMJMVPNRVIXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-11-3-5-12(15-2,6-4-11)10(8-14)9(11)7-13/h3,5,9-10,13-14H,4,6-8H2,1-2H3.
What are the key properties of [3-(hydroxymethyl)-4-methoxy-1-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanol?
[3-(hydroxymethyl)-4-methoxy-1-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanol has a molecular weight of 212.29 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-4-methoxy-1-methyl-2-bicyclo[2.2.2]oct-5-enyl]methanol is sourced from PubChem (CID 142765237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).