2-(1,4-oxathian-3-yl)tetradecanal

C18H34O2S — CID 90967450

IUPAC2-(1,4-oxathian-3-yl)tetradecanal
SMILESCCCCCCCCCCCCC(C=O)C1COCCS1
InChIInChI=1S/C18H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-17(15-19)18-16-20-13-14-21-18/h15,17-18H,2-14,16H2,1H3
InChIKeyJMBUPKPPYPWOLV-UHFFFAOYSA-N
MW314.54 g/mol
LogP5.24
Rot. Bonds13

About 2-(1,4-oxathian-3-yl)tetradecanal

2-(1,4-oxathian-3-yl)tetradecanal (PubChem CID 90967450) has the molecular formula C18H34O2S and a molecular weight of 314.54 g/mol. Its IUPAC name is 2-(1,4-oxathian-3-yl)tetradecanal.

Molecular Properties

Compound Name2-(1,4-oxathian-3-yl)tetradecanal
PubChem CID90967450
Molecular FormulaC18H34O2S
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Name2-(1,4-oxathian-3-yl)tetradecanal
SMILESCCCCCCCCCCCCC(C=O)C1COCCS1
InChIInChI=1S/C18H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-17(15-19)18-16-20-13-14-21-18/h15,17-18H,2-14,16H2,1H3
InChIKeyJMBUPKPPYPWOLV-UHFFFAOYSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.54
LogP ≤ 55.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxathian-3-yl)tetradecanal?
The IUPAC name of 2-(1,4-oxathian-3-yl)tetradecanal (CID 90967450) is 2-(1,4-oxathian-3-yl)tetradecanal.
What is the SMILES notation for 2-(1,4-oxathian-3-yl)tetradecanal?
The canonical SMILES for 2-(1,4-oxathian-3-yl)tetradecanal is CCCCCCCCCCCCC(C=O)C1COCCS1.
What is the InChIKey of 2-(1,4-oxathian-3-yl)tetradecanal?
The InChIKey is JMBUPKPPYPWOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-17(15-19)18-16-20-13-14-21-18/h15,17-18H,2-14,16H2,1H3.
What are the key properties of 2-(1,4-oxathian-3-yl)tetradecanal?
2-(1,4-oxathian-3-yl)tetradecanal has a molecular weight of 314.54 g/mol, XLogP of 5.24, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxathian-3-yl)tetradecanal is sourced from PubChem (CID 90967450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).