[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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Related Compounds

2-(Acetoxymethyl)-3-(hydroxymethyl)bicyclo-(2.2.1)-hept-5-ene
CID 125465
5-Norbornene-2-carboxaldehyde dimethyl acetal
CID 20707338
2-Bicyclo[2.2.1]hept-5-enylmethanediol
CID 69113323
5-[2-Bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-methylpentan-2-ol
CID 59000310
5-[2-Bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
CID 59747677
4-Oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-diol
CID 85185555
2-[(1S,2S,3R,4R)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane
CID 102013660
[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methanol
CID 134833000
1,5,5a,6,9,9a-Hexahydro-3-isopropyl-6,9-methanobenzo-2,4-dioxepin
CID 44148353
[3-(Hydroxymethyl)-7-propan-2-ylidene-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 299893
2,6-Dimethyl-4-oxatricyclo[5.2.1.0(2,6)]dec-8-en-3-ol
CID 548776
4,7-Methanoisobenzofuran-1-ol, 1,3,3a,4,7,7a-hexahydro-
CID 550026

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).