[1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate

C19H36O6 — CID 118168910

IUPAC[1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate
SMILESO=C(O)OC(CCO)CCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C19H36O6/c20-14-13-17(25-19(21)22)11-7-5-3-1-2-4-6-9-15-23-18-12-8-10-16-24-18/h17-18,20H,1-16H2,(H,21,22)
InChIKeyYQOGLWRFXFXFID-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.49
Rot. Bonds15

About [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate

[1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate (PubChem CID 118168910) has the molecular formula C19H36O6 and a molecular weight of 360.49 g/mol. Its IUPAC name is [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate
PubChem CID118168910
Molecular FormulaC19H36O6
Molecular Weight360.49 g/mol
Exact Mass360.25
IUPAC Name[1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate
SMILESO=C(O)OC(CCO)CCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C19H36O6/c20-14-13-17(25-19(21)22)11-7-5-3-1-2-4-6-9-15-23-18-12-8-10-16-24-18/h17-18,20H,1-16H2,(H,21,22)
InChIKeyYQOGLWRFXFXFID-UHFFFAOYSA-N
XLogP4.49
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate?
The IUPAC name of [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate (CID 118168910) is [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate?
The canonical SMILES for [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate is O=C(O)OC(CCO)CCCCCCCCCCOC1CCCCO1.
What is the InChIKey of [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate?
The InChIKey is YQOGLWRFXFXFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O6/c20-14-13-17(25-19(21)22)11-7-5-3-1-2-4-6-9-15-23-18-12-8-10-16-24-18/h17-18,20H,1-16H2,(H,21,22).
What are the key properties of [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate?
[1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate has a molecular weight of 360.49 g/mol, XLogP of 4.49, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-13-(oxan-2-yloxy)tridecan-3-yl] hydrogen carbonate is sourced from PubChem (CID 118168910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).