(11-methoxy-11-oxoundecyl) 5-diazocyclopenta-1,3-diene-1-carboxylate

C18H26N2O4 — CID 85362376

IUPAC(11-methoxy-11-oxoundecyl) 5-diazocyclopenta-1,3-diene-1-carboxylate
SMILESCOC(=O)CCCCCCCCCCOC(=O)C1=CC=CC1=[N+]=[N-]
InChIInChI=1S/C18H26N2O4/c1-23-17(21)13-8-6-4-2-3-5-7-9-14-24-18(22)15-11-10-12-16(15)20-19/h10-12H,2-9,13-14H2,1H3
InChIKeyMEGSOXUUSXHZAC-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.38
Rot. Bonds12

About (11-methoxy-11-oxoundecyl) 5-diazocyclopenta-1,3-diene-1-carboxylate

(11-methoxy-11-oxoundecyl) 5-diazocyclopenta-1,3-diene-1-carboxylate (PubChem CID 85362376) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (11-methoxy-11-oxoundecyl) 5-diazocyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name(11-methoxy-11-oxoundecyl) 5-diazocyclopenta-1,3-diene-1-carboxylate
PubChem CID85362376
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(11-methoxy-11-oxoundecyl) 5-diazocyclopenta-1,3-diene-1-carboxylate
SMILESCOC(=O)CCCCCCCCCCOC(=O)C1=CC=CC1=[N+]=[N-]
InChIInChI=1S/C18H26N2O4/c1-23-17(21)13-8-6-4-2-3-5-7-9-14-24-18(22)15-11-10-12-16(15)20-19/h10-12H,2-9,13-14H2,1H3
InChIKeyMEGSOXUUSXHZAC-UHFFFAOYSA-N
XLogP3.38
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11-methoxy-11-oxoundecyl) 5-diazocyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of (11-methoxy-11-oxoundecyl) 5-diazocyclopenta-1,3-diene-1-carboxylate (CID 85362376) is (11-methoxy-11-oxoundecyl) 5-diazocyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for (11-methoxy-11-oxoundecyl) 5-diazocyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for (11-methoxy-11-oxoundecyl) 5-diazocyclopenta-1,3-diene-1-carboxylate is COC(=O)CCCCCCCCCCOC(=O)C1=CC=CC1=[N+]=[N-].
What is the InChIKey of (11-methoxy-11-oxoundecyl) 5-diazocyclopenta-1,3-diene-1-carboxylate?
The InChIKey is MEGSOXUUSXHZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-23-17(21)13-8-6-4-2-3-5-7-9-14-24-18(22)15-11-10-12-16(15)20-19/h10-12H,2-9,13-14H2,1H3.
What are the key properties of (11-methoxy-11-oxoundecyl) 5-diazocyclopenta-1,3-diene-1-carboxylate?
(11-methoxy-11-oxoundecyl) 5-diazocyclopenta-1,3-diene-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 3.38, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11-methoxy-11-oxoundecyl) 5-diazocyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 85362376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).