1-(1,4-oxathian-2-yl)undecan-1-one

C15H28O2S — CID 79962670

IUPAC1-(1,4-oxathian-2-yl)undecan-1-one
SMILESCCCCCCCCCCC(=O)C1CSCCO1
InChIInChI=1S/C15H28O2S/c1-2-3-4-5-6-7-8-9-10-14(16)15-13-18-12-11-17-15/h15H,2-13H2,1H3
InChIKeyPGVMXNSYTCUMPQ-UHFFFAOYSA-N
MW272.45 g/mol
LogP4.22
Rot. Bonds10

About 1-(1,4-oxathian-2-yl)undecan-1-one

1-(1,4-oxathian-2-yl)undecan-1-one (PubChem CID 79962670) has the molecular formula C15H28O2S and a molecular weight of 272.45 g/mol. Its IUPAC name is 1-(1,4-oxathian-2-yl)undecan-1-one.

Molecular Properties

Compound Name1-(1,4-oxathian-2-yl)undecan-1-one
PubChem CID79962670
Molecular FormulaC15H28O2S
Molecular Weight272.45 g/mol
Exact Mass272.18
IUPAC Name1-(1,4-oxathian-2-yl)undecan-1-one
SMILESCCCCCCCCCCC(=O)C1CSCCO1
InChIInChI=1S/C15H28O2S/c1-2-3-4-5-6-7-8-9-10-14(16)15-13-18-12-11-17-15/h15H,2-13H2,1H3
InChIKeyPGVMXNSYTCUMPQ-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(1,4-oxathian-2-yl)undecan-1-one?
The IUPAC name of 1-(1,4-oxathian-2-yl)undecan-1-one (CID 79962670) is 1-(1,4-oxathian-2-yl)undecan-1-one.
What is the SMILES notation for 1-(1,4-oxathian-2-yl)undecan-1-one?
The canonical SMILES for 1-(1,4-oxathian-2-yl)undecan-1-one is CCCCCCCCCCC(=O)C1CSCCO1.
What is the InChIKey of 1-(1,4-oxathian-2-yl)undecan-1-one?
The InChIKey is PGVMXNSYTCUMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2S/c1-2-3-4-5-6-7-8-9-10-14(16)15-13-18-12-11-17-15/h15H,2-13H2,1H3.
What are the key properties of 1-(1,4-oxathian-2-yl)undecan-1-one?
1-(1,4-oxathian-2-yl)undecan-1-one has a molecular weight of 272.45 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-oxathian-2-yl)undecan-1-one is sourced from PubChem (CID 79962670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).