2-(7-undecan-4-ylsulfanylheptyl)oxolane

C22H44OS — CID 23326601

IUPAC2-(7-undecan-4-ylsulfanylheptyl)oxolane
SMILESCCCCCCCC(CCC)SCCCCCCCC1CCCO1
InChIInChI=1S/C22H44OS/c1-3-5-6-8-12-18-22(15-4-2)24-20-13-10-7-9-11-16-21-17-14-19-23-21/h21-22H,3-20H2,1-2H3
InChIKeyHKKJIUMWNMAXID-UHFFFAOYSA-N
MW356.66 g/mol
LogP7.77
Rot. Bonds17

About 2-(7-undecan-4-ylsulfanylheptyl)oxolane

2-(7-undecan-4-ylsulfanylheptyl)oxolane (PubChem CID 23326601) has the molecular formula C22H44OS and a molecular weight of 356.66 g/mol. Its IUPAC name is 2-(7-undecan-4-ylsulfanylheptyl)oxolane.

Molecular Properties

Compound Name2-(7-undecan-4-ylsulfanylheptyl)oxolane
PubChem CID23326601
Molecular FormulaC22H44OS
Molecular Weight356.66 g/mol
Exact Mass356.31
IUPAC Name2-(7-undecan-4-ylsulfanylheptyl)oxolane
SMILESCCCCCCCC(CCC)SCCCCCCCC1CCCO1
InChIInChI=1S/C22H44OS/c1-3-5-6-8-12-18-22(15-4-2)24-20-13-10-7-9-11-16-21-17-14-19-23-21/h21-22H,3-20H2,1-2H3
InChIKeyHKKJIUMWNMAXID-UHFFFAOYSA-N
XLogP7.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.66
LogP ≤ 57.77
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 2-(7-undecan-4-ylsulfanylheptyl)oxolane?
The IUPAC name of 2-(7-undecan-4-ylsulfanylheptyl)oxolane (CID 23326601) is 2-(7-undecan-4-ylsulfanylheptyl)oxolane.
What is the SMILES notation for 2-(7-undecan-4-ylsulfanylheptyl)oxolane?
The canonical SMILES for 2-(7-undecan-4-ylsulfanylheptyl)oxolane is CCCCCCCC(CCC)SCCCCCCCC1CCCO1.
What is the InChIKey of 2-(7-undecan-4-ylsulfanylheptyl)oxolane?
The InChIKey is HKKJIUMWNMAXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44OS/c1-3-5-6-8-12-18-22(15-4-2)24-20-13-10-7-9-11-16-21-17-14-19-23-21/h21-22H,3-20H2,1-2H3.
What are the key properties of 2-(7-undecan-4-ylsulfanylheptyl)oxolane?
2-(7-undecan-4-ylsulfanylheptyl)oxolane has a molecular weight of 356.66 g/mol, XLogP of 7.77, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-undecan-4-ylsulfanylheptyl)oxolane is sourced from PubChem (CID 23326601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).