[(Z)-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadec-8-enyl] hydrogen carbonate

C28H52O6 — CID 70401660

IUPAC[(Z)-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadec-8-enyl] hydrogen carbonate
SMILESCCCCCCC/C=C\CCC(CC(O)C(CCCCCC)COC(=O)O)O[C@@H]1CCCCO1
InChIInChI=1S/C28H52O6/c1-3-5-7-9-10-11-12-13-15-19-25(34-27-20-16-17-21-32-27)22-26(29)24(23-33-28(30)31)18-14-8-6-4-2/h12-13,24-27,29H,3-11,14-23H2,1-2H3,(H,30,31)/b13-12-/t24?,25?,26?,27-/m1/s1
InChIKeyWRXBKANJZORCBH-LCJPBKBNSA-N
MW484.72 g/mol
LogP7.63
Rot. Bonds21

About [(Z)-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadec-8-enyl] hydrogen carbonate

[(Z)-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadec-8-enyl] hydrogen carbonate (PubChem CID 70401660) has the molecular formula C28H52O6 and a molecular weight of 484.72 g/mol. Its IUPAC name is [(Z)-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadec-8-enyl] hydrogen carbonate.

Molecular Properties

Compound Name[(Z)-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadec-8-enyl] hydrogen carbonate
PubChem CID70401660
Molecular FormulaC28H52O6
Molecular Weight484.72 g/mol
Exact Mass484.38
IUPAC Name[(Z)-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadec-8-enyl] hydrogen carbonate
SMILESCCCCCCC/C=C\CCC(CC(O)C(CCCCCC)COC(=O)O)O[C@@H]1CCCCO1
InChIInChI=1S/C28H52O6/c1-3-5-7-9-10-11-12-13-15-19-25(34-27-20-16-17-21-32-27)22-26(29)24(23-33-28(30)31)18-14-8-6-4-2/h12-13,24-27,29H,3-11,14-23H2,1-2H3,(H,30,31)/b13-12-/t24?,25?,26?,27-/m1/s1
InChIKeyWRXBKANJZORCBH-LCJPBKBNSA-N
XLogP7.63
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadec-8-enyl] hydrogen carbonate?
The IUPAC name of [(Z)-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadec-8-enyl] hydrogen carbonate (CID 70401660) is [(Z)-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadec-8-enyl] hydrogen carbonate.
What is the SMILES notation for [(Z)-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadec-8-enyl] hydrogen carbonate?
The canonical SMILES for [(Z)-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadec-8-enyl] hydrogen carbonate is CCCCCCC/C=C\CCC(CC(O)C(CCCCCC)COC(=O)O)O[C@@H]1CCCCO1.
What is the InChIKey of [(Z)-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadec-8-enyl] hydrogen carbonate?
The InChIKey is WRXBKANJZORCBH-LCJPBKBNSA-N. The full InChI is InChI=1S/C28H52O6/c1-3-5-7-9-10-11-12-13-15-19-25(34-27-20-16-17-21-32-27)22-26(29)24(23-33-28(30)31)18-14-8-6-4-2/h12-13,24-27,29H,3-11,14-23H2,1-2H3,(H,30,31)/b13-12-/t24?,25?,26?,27-/m1/s1.
What are the key properties of [(Z)-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadec-8-enyl] hydrogen carbonate?
[(Z)-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadec-8-enyl] hydrogen carbonate has a molecular weight of 484.72 g/mol, XLogP of 7.63, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadec-8-enyl] hydrogen carbonate is sourced from PubChem (CID 70401660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).