3-[5-(3-ethoxypropyl)-3-methylideneoxolan-2-yl]propanal

C13H22O3 — CID 123745309

IUPAC3-[5-(3-ethoxypropyl)-3-methylideneoxolan-2-yl]propanal
SMILESC=C1CC(CCCOCC)OC1CCC=O
InChIInChI=1S/C13H22O3/c1-3-15-9-5-6-12-10-11(2)13(16-12)7-4-8-14/h8,12-13H,2-7,9-10H2,1H3
InChIKeyCOQTWEOIEZZZLI-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.50
Rot. Bonds8

About 3-[5-(3-ethoxypropyl)-3-methylideneoxolan-2-yl]propanal

3-[5-(3-ethoxypropyl)-3-methylideneoxolan-2-yl]propanal (PubChem CID 123745309) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[5-(3-ethoxypropyl)-3-methylideneoxolan-2-yl]propanal.

Molecular Properties

Compound Name3-[5-(3-ethoxypropyl)-3-methylideneoxolan-2-yl]propanal
PubChem CID123745309
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3-[5-(3-ethoxypropyl)-3-methylideneoxolan-2-yl]propanal
SMILESC=C1CC(CCCOCC)OC1CCC=O
InChIInChI=1S/C13H22O3/c1-3-15-9-5-6-12-10-11(2)13(16-12)7-4-8-14/h8,12-13H,2-7,9-10H2,1H3
InChIKeyCOQTWEOIEZZZLI-UHFFFAOYSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-ethoxypropyl)-3-methylideneoxolan-2-yl]propanal?
The IUPAC name of 3-[5-(3-ethoxypropyl)-3-methylideneoxolan-2-yl]propanal (CID 123745309) is 3-[5-(3-ethoxypropyl)-3-methylideneoxolan-2-yl]propanal.
What is the SMILES notation for 3-[5-(3-ethoxypropyl)-3-methylideneoxolan-2-yl]propanal?
The canonical SMILES for 3-[5-(3-ethoxypropyl)-3-methylideneoxolan-2-yl]propanal is C=C1CC(CCCOCC)OC1CCC=O.
What is the InChIKey of 3-[5-(3-ethoxypropyl)-3-methylideneoxolan-2-yl]propanal?
The InChIKey is COQTWEOIEZZZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-15-9-5-6-12-10-11(2)13(16-12)7-4-8-14/h8,12-13H,2-7,9-10H2,1H3.
What are the key properties of 3-[5-(3-ethoxypropyl)-3-methylideneoxolan-2-yl]propanal?
3-[5-(3-ethoxypropyl)-3-methylideneoxolan-2-yl]propanal has a molecular weight of 226.32 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-ethoxypropyl)-3-methylideneoxolan-2-yl]propanal is sourced from PubChem (CID 123745309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).