3-[(2S,5S)-4-methylidene-5-propyloxolan-2-yl]propanal

C11H18O2 — CID 90324107

IUPAC3-[(2S,5S)-4-methylidene-5-propyloxolan-2-yl]propanal
SMILESC=C1C[C@H](CCC=O)O[C@H]1CCC
InChIInChI=1S/C11H18O2/c1-3-5-11-9(2)8-10(13-11)6-4-7-12/h7,10-11H,2-6,8H2,1H3/t10-,11-/m0/s1
InChIKeyNDBUYNKFGSPMHB-QWRGUYRKSA-N
MW182.26 g/mol
LogP2.48
Rot. Bonds5

About 3-[(2S,5S)-4-methylidene-5-propyloxolan-2-yl]propanal

3-[(2S,5S)-4-methylidene-5-propyloxolan-2-yl]propanal (PubChem CID 90324107) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-[(2S,5S)-4-methylidene-5-propyloxolan-2-yl]propanal.

Molecular Properties

Compound Name3-[(2S,5S)-4-methylidene-5-propyloxolan-2-yl]propanal
PubChem CID90324107
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-[(2S,5S)-4-methylidene-5-propyloxolan-2-yl]propanal
SMILESC=C1C[C@H](CCC=O)O[C@H]1CCC
InChIInChI=1S/C11H18O2/c1-3-5-11-9(2)8-10(13-11)6-4-7-12/h7,10-11H,2-6,8H2,1H3/t10-,11-/m0/s1
InChIKeyNDBUYNKFGSPMHB-QWRGUYRKSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-4-methylidene-5-propyloxolan-2-yl]propanal?
The IUPAC name of 3-[(2S,5S)-4-methylidene-5-propyloxolan-2-yl]propanal (CID 90324107) is 3-[(2S,5S)-4-methylidene-5-propyloxolan-2-yl]propanal.
What is the SMILES notation for 3-[(2S,5S)-4-methylidene-5-propyloxolan-2-yl]propanal?
The canonical SMILES for 3-[(2S,5S)-4-methylidene-5-propyloxolan-2-yl]propanal is C=C1C[C@H](CCC=O)O[C@H]1CCC.
What is the InChIKey of 3-[(2S,5S)-4-methylidene-5-propyloxolan-2-yl]propanal?
The InChIKey is NDBUYNKFGSPMHB-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-5-11-9(2)8-10(13-11)6-4-7-12/h7,10-11H,2-6,8H2,1H3/t10-,11-/m0/s1.
What are the key properties of 3-[(2S,5S)-4-methylidene-5-propyloxolan-2-yl]propanal?
3-[(2S,5S)-4-methylidene-5-propyloxolan-2-yl]propanal has a molecular weight of 182.26 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-4-methylidene-5-propyloxolan-2-yl]propanal is sourced from PubChem (CID 90324107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).