[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol

C13H22O3 — CID 13044065

IUPAC[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
SMILESCCOC(OCC)C1C2C=CC(C2)C1CO
InChIInChI=1S/C13H22O3/c1-3-15-13(16-4-2)12-10-6-5-9(7-10)11(12)8-14/h5-6,9-14H,3-4,7-8H2,1-2H3
InChIKeyVCJUGDAXGNSGPY-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.82
Rot. Bonds6

About [3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol

[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol (PubChem CID 13044065) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol.

Molecular Properties

Compound Name[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
PubChem CID13044065
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
SMILESCCOC(OCC)C1C2C=CC(C2)C1CO
InChIInChI=1S/C13H22O3/c1-3-15-13(16-4-2)12-10-6-5-9(7-10)11(12)8-14/h5-6,9-14H,3-4,7-8H2,1-2H3
InChIKeyVCJUGDAXGNSGPY-UHFFFAOYSA-N
XLogP1.82
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The IUPAC name of [3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol (CID 13044065) is [3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol.
What is the SMILES notation for [3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The canonical SMILES for [3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol is CCOC(OCC)C1C2C=CC(C2)C1CO.
What is the InChIKey of [3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The InChIKey is VCJUGDAXGNSGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-15-13(16-4-2)12-10-6-5-9(7-10)11(12)8-14/h5-6,9-14H,3-4,7-8H2,1-2H3.
What are the key properties of [3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol?
[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol has a molecular weight of 226.32 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol is sourced from PubChem (CID 13044065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).