benzyl 19-oxo-1-oxa-8-azacyclononadec-9-yne-8-carboxylate

C25H35NO4 — CID 11553401

IUPACbenzyl 19-oxo-1-oxa-8-azacyclononadec-9-yne-8-carboxylate
SMILESO=C1CCCCCCCCC#CN(C(=O)OCc2ccccc2)CCCCCCO1
InChIInChI=1S/C25H35NO4/c27-24-18-12-5-3-1-2-4-6-13-19-26(20-14-7-8-15-21-29-24)25(28)30-22-23-16-10-9-11-17-23/h9-11,16-17H,1-8,12,14-15,18,20-22H2
InChIKeyDJHHAGOWWYRLJR-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.82
Rot. Bonds2

About benzyl 19-oxo-1-oxa-8-azacyclononadec-9-yne-8-carboxylate

benzyl 19-oxo-1-oxa-8-azacyclononadec-9-yne-8-carboxylate (PubChem CID 11553401) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is benzyl 19-oxo-1-oxa-8-azacyclononadec-9-yne-8-carboxylate.

Molecular Properties

Compound Namebenzyl 19-oxo-1-oxa-8-azacyclononadec-9-yne-8-carboxylate
PubChem CID11553401
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Namebenzyl 19-oxo-1-oxa-8-azacyclononadec-9-yne-8-carboxylate
SMILESO=C1CCCCCCCCC#CN(C(=O)OCc2ccccc2)CCCCCCO1
InChIInChI=1S/C25H35NO4/c27-24-18-12-5-3-1-2-4-6-13-19-26(20-14-7-8-15-21-29-24)25(28)30-22-23-16-10-9-11-17-23/h9-11,16-17H,1-8,12,14-15,18,20-22H2
InChIKeyDJHHAGOWWYRLJR-UHFFFAOYSA-N
XLogP5.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 19-oxo-1-oxa-8-azacyclononadec-9-yne-8-carboxylate?
The IUPAC name of benzyl 19-oxo-1-oxa-8-azacyclononadec-9-yne-8-carboxylate (CID 11553401) is benzyl 19-oxo-1-oxa-8-azacyclononadec-9-yne-8-carboxylate.
What is the SMILES notation for benzyl 19-oxo-1-oxa-8-azacyclononadec-9-yne-8-carboxylate?
The canonical SMILES for benzyl 19-oxo-1-oxa-8-azacyclononadec-9-yne-8-carboxylate is O=C1CCCCCCCCC#CN(C(=O)OCc2ccccc2)CCCCCCO1.
What is the InChIKey of benzyl 19-oxo-1-oxa-8-azacyclononadec-9-yne-8-carboxylate?
The InChIKey is DJHHAGOWWYRLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4/c27-24-18-12-5-3-1-2-4-6-13-19-26(20-14-7-8-15-21-29-24)25(28)30-22-23-16-10-9-11-17-23/h9-11,16-17H,1-8,12,14-15,18,20-22H2.
What are the key properties of benzyl 19-oxo-1-oxa-8-azacyclononadec-9-yne-8-carboxylate?
benzyl 19-oxo-1-oxa-8-azacyclononadec-9-yne-8-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 19-oxo-1-oxa-8-azacyclononadec-9-yne-8-carboxylate is sourced from PubChem (CID 11553401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).