2-[2-[[2-[2-[2-(2-diazoacetyl)oxyethoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl 2-diazoacetate

C20H32N4O8 — CID 122212646

IUPAC2-[2-[[2-[2-[2-(2-diazoacetyl)oxyethoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl 2-diazoacetate
SMILES[N-]=[N+]=CC(=O)OCCOCCOCC1CCCCC1COCCOCCOC(=O)C=[N+]=[N-]
InChIInChI=1S/C20H32N4O8/c21-23-13-19(25)31-11-9-27-5-7-29-15-17-3-1-2-4-18(17)16-30-8-6-28-10-12-32-20(26)14-24-22/h13-14,17-18H,1-12,15-16H2
InChIKeyDTBOVMOJNDZDSK-UHFFFAOYSA-N
MW456.50 g/mol
LogP0.55
Rot. Bonds18

About 2-[2-[[2-[2-[2-(2-diazoacetyl)oxyethoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl 2-diazoacetate

2-[2-[[2-[2-[2-(2-diazoacetyl)oxyethoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl 2-diazoacetate (PubChem CID 122212646) has the molecular formula C20H32N4O8 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[2-[[2-[2-[2-(2-diazoacetyl)oxyethoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl 2-diazoacetate.

Molecular Properties

Compound Name2-[2-[[2-[2-[2-(2-diazoacetyl)oxyethoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl 2-diazoacetate
PubChem CID122212646
Molecular FormulaC20H32N4O8
Molecular Weight456.50 g/mol
Exact Mass456.22
IUPAC Name2-[2-[[2-[2-[2-(2-diazoacetyl)oxyethoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl 2-diazoacetate
SMILES[N-]=[N+]=CC(=O)OCCOCCOCC1CCCCC1COCCOCCOC(=O)C=[N+]=[N-]
InChIInChI=1S/C20H32N4O8/c21-23-13-19(25)31-11-9-27-5-7-29-15-17-3-1-2-4-18(17)16-30-8-6-28-10-12-32-20(26)14-24-22/h13-14,17-18H,1-12,15-16H2
InChIKeyDTBOVMOJNDZDSK-UHFFFAOYSA-N
XLogP0.55
TPSA162.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

[2-[(2-Diazoacetyl)oxymethyl]cyclohexyl]methyl 2-diazoacetate
CID 122212636

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[2-[2-(2-diazoacetyl)oxyethoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl 2-diazoacetate?
The IUPAC name of 2-[2-[[2-[2-[2-(2-diazoacetyl)oxyethoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl 2-diazoacetate (CID 122212646) is 2-[2-[[2-[2-[2-(2-diazoacetyl)oxyethoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl 2-diazoacetate.
What is the SMILES notation for 2-[2-[[2-[2-[2-(2-diazoacetyl)oxyethoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl 2-diazoacetate?
The canonical SMILES for 2-[2-[[2-[2-[2-(2-diazoacetyl)oxyethoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl 2-diazoacetate is [N-]=[N+]=CC(=O)OCCOCCOCC1CCCCC1COCCOCCOC(=O)C=[N+]=[N-].
What is the InChIKey of 2-[2-[[2-[2-[2-(2-diazoacetyl)oxyethoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl 2-diazoacetate?
The InChIKey is DTBOVMOJNDZDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O8/c21-23-13-19(25)31-11-9-27-5-7-29-15-17-3-1-2-4-18(17)16-30-8-6-28-10-12-32-20(26)14-24-22/h13-14,17-18H,1-12,15-16H2.
What are the key properties of 2-[2-[[2-[2-[2-(2-diazoacetyl)oxyethoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl 2-diazoacetate?
2-[2-[[2-[2-[2-(2-diazoacetyl)oxyethoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl 2-diazoacetate has a molecular weight of 456.50 g/mol, XLogP of 0.55, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[2-[2-(2-diazoacetyl)oxyethoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl 2-diazoacetate is sourced from PubChem (CID 122212646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).