4-propyl-2-undecyl-1,3-oxathiane

C18H36OS — CID 20514327

IUPAC4-propyl-2-undecyl-1,3-oxathiane
SMILESCCCCCCCCCCCC1OCCC(CCC)S1
InChIInChI=1S/C18H36OS/c1-3-5-6-7-8-9-10-11-12-14-18-19-16-15-17(20-18)13-4-2/h17-18H,3-16H2,1-2H3
InChIKeyWTZLICSXHGLRJY-UHFFFAOYSA-N
MW300.55 g/mol
LogP6.56
Rot. Bonds12

About 4-propyl-2-undecyl-1,3-oxathiane

4-propyl-2-undecyl-1,3-oxathiane (PubChem CID 20514327) has the molecular formula C18H36OS and a molecular weight of 300.55 g/mol. Its IUPAC name is 4-propyl-2-undecyl-1,3-oxathiane.

Molecular Properties

Compound Name4-propyl-2-undecyl-1,3-oxathiane
PubChem CID20514327
Molecular FormulaC18H36OS
Molecular Weight300.55 g/mol
Exact Mass300.25
IUPAC Name4-propyl-2-undecyl-1,3-oxathiane
SMILESCCCCCCCCCCCC1OCCC(CCC)S1
InChIInChI=1S/C18H36OS/c1-3-5-6-7-8-9-10-11-12-14-18-19-16-15-17(20-18)13-4-2/h17-18H,3-16H2,1-2H3
InChIKeyWTZLICSXHGLRJY-UHFFFAOYSA-N
XLogP6.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.55
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-undecyl-1,3-oxathiane?
The IUPAC name of 4-propyl-2-undecyl-1,3-oxathiane (CID 20514327) is 4-propyl-2-undecyl-1,3-oxathiane.
What is the SMILES notation for 4-propyl-2-undecyl-1,3-oxathiane?
The canonical SMILES for 4-propyl-2-undecyl-1,3-oxathiane is CCCCCCCCCCCC1OCCC(CCC)S1.
What is the InChIKey of 4-propyl-2-undecyl-1,3-oxathiane?
The InChIKey is WTZLICSXHGLRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36OS/c1-3-5-6-7-8-9-10-11-12-14-18-19-16-15-17(20-18)13-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of 4-propyl-2-undecyl-1,3-oxathiane?
4-propyl-2-undecyl-1,3-oxathiane has a molecular weight of 300.55 g/mol, XLogP of 6.56, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-undecyl-1,3-oxathiane is sourced from PubChem (CID 20514327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).