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

C14H22O3 — CID 13044074

IUPAC2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde
SMILESCCOC(OCC)C1C2C=CC(C2)C1CC=O
InChIInChI=1S/C14H22O3/c1-3-16-14(17-4-2)13-11-6-5-10(9-11)12(13)7-8-15/h5-6,8,10-14H,3-4,7,9H2,1-2H3
InChIKeyGGHJZYIMCFNPPA-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.41
Rot. Bonds7

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

2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde (PubChem CID 13044074) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde
PubChem CID13044074
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde
SMILESCCOC(OCC)C1C2C=CC(C2)C1CC=O
InChIInChI=1S/C14H22O3/c1-3-16-14(17-4-2)13-11-6-5-10(9-11)12(13)7-8-15/h5-6,8,10-14H,3-4,7,9H2,1-2H3
InChIKeyGGHJZYIMCFNPPA-UHFFFAOYSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde?
The IUPAC name of 2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde (CID 13044074) is 2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde.
What is the SMILES notation for 2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde?
The canonical SMILES for 2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde is CCOC(OCC)C1C2C=CC(C2)C1CC=O.
What is the InChIKey of 2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde?
The InChIKey is GGHJZYIMCFNPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-16-14(17-4-2)13-11-6-5-10(9-11)12(13)7-8-15/h5-6,8,10-14H,3-4,7,9H2,1-2H3.
What are the key properties of 2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde?
2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde has a molecular weight of 238.33 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde is sourced from PubChem (CID 13044074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).