[(E)-17-acetyloxyheptadec-9-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C26H47NO6 — CID 134982662

IUPAC[(E)-17-acetyloxyheptadec-9-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(=O)OCCCCCCC/C=C/CCCCCCCCOC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H47NO6/c1-23(28)31-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-32-24(29)22-27-25(30)33-26(2,3)4/h5-6H,7-22H2,1-4H3,(H,27,30)/b6-5+
InChIKeyYNLGTGFEJLWCCW-AATRIKPKSA-N
MW469.66 g/mol
LogP6.24
Rot. Bonds19

About [(E)-17-acetyloxyheptadec-9-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(E)-17-acetyloxyheptadec-9-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 134982662) has the molecular formula C26H47NO6 and a molecular weight of 469.66 g/mol. Its IUPAC name is [(E)-17-acetyloxyheptadec-9-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(E)-17-acetyloxyheptadec-9-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID134982662
Molecular FormulaC26H47NO6
Molecular Weight469.66 g/mol
Exact Mass469.34
IUPAC Name[(E)-17-acetyloxyheptadec-9-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(=O)OCCCCCCC/C=C/CCCCCCCCOC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H47NO6/c1-23(28)31-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-32-24(29)22-27-25(30)33-26(2,3)4/h5-6H,7-22H2,1-4H3,(H,27,30)/b6-5+
InChIKeyYNLGTGFEJLWCCW-AATRIKPKSA-N
XLogP6.24
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.66
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(E)-17-acetyloxyheptadec-9-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(E)-17-acetyloxyheptadec-9-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 134982662) is [(E)-17-acetyloxyheptadec-9-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(E)-17-acetyloxyheptadec-9-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(E)-17-acetyloxyheptadec-9-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(=O)OCCCCCCC/C=C/CCCCCCCCOC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of [(E)-17-acetyloxyheptadec-9-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is YNLGTGFEJLWCCW-AATRIKPKSA-N. The full InChI is InChI=1S/C26H47NO6/c1-23(28)31-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-32-24(29)22-27-25(30)33-26(2,3)4/h5-6H,7-22H2,1-4H3,(H,27,30)/b6-5+.
What are the key properties of [(E)-17-acetyloxyheptadec-9-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(E)-17-acetyloxyheptadec-9-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 469.66 g/mol, XLogP of 6.24, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-17-acetyloxyheptadec-9-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 134982662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).