3-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]propanal

C15H26O3 — CID 88772555

IUPAC3-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]propanal
SMILESCCCCCCC=C[C@@H]1OCOC[C@H]1CCC=O
InChIInChI=1S/C15H26O3/c1-2-3-4-5-6-7-10-15-14(9-8-11-16)12-17-13-18-15/h7,10-11,14-15H,2-6,8-9,12-13H2,1H3/t14-,15+/m1/s1
InChIKeyGIYDPURVRAJUQT-CABCVRRESA-N
MW254.37 g/mol
LogP3.48
Rot. Bonds9

About 3-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]propanal

3-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]propanal (PubChem CID 88772555) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 3-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]propanal.

Molecular Properties

Compound Name3-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]propanal
PubChem CID88772555
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name3-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]propanal
SMILESCCCCCCC=C[C@@H]1OCOC[C@H]1CCC=O
InChIInChI=1S/C15H26O3/c1-2-3-4-5-6-7-10-15-14(9-8-11-16)12-17-13-18-15/h7,10-11,14-15H,2-6,8-9,12-13H2,1H3/t14-,15+/m1/s1
InChIKeyGIYDPURVRAJUQT-CABCVRRESA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.48
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-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]propanal?
The IUPAC name of 3-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]propanal (CID 88772555) is 3-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]propanal.
What is the SMILES notation for 3-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]propanal?
The canonical SMILES for 3-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]propanal is CCCCCCC=C[C@@H]1OCOC[C@H]1CCC=O.
What is the InChIKey of 3-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]propanal?
The InChIKey is GIYDPURVRAJUQT-CABCVRRESA-N. The full InChI is InChI=1S/C15H26O3/c1-2-3-4-5-6-7-10-15-14(9-8-11-16)12-17-13-18-15/h7,10-11,14-15H,2-6,8-9,12-13H2,1H3/t14-,15+/m1/s1.
What are the key properties of 3-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]propanal?
3-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]propanal has a molecular weight of 254.37 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5R)-4-oct-1-enyl-1,3-dioxan-5-yl]propanal is sourced from PubChem (CID 88772555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).