ethyl 7-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]heptanoate

C15H29N3O5 — CID 163846395

IUPACethyl 7-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]heptanoate
SMILESCCOC(=O)CCCCCCOCCOCCOCCN=[N+]=[N-]
InChIInChI=1S/C15H29N3O5/c1-2-23-15(19)7-5-3-4-6-9-20-11-13-22-14-12-21-10-8-17-18-16/h2-14H2,1H3
InChIKeyPRUPXBCBCJNKAQ-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.86
Rot. Bonds17

About ethyl 7-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]heptanoate

ethyl 7-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]heptanoate (PubChem CID 163846395) has the molecular formula C15H29N3O5 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl 7-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]heptanoate.

Molecular Properties

Compound Nameethyl 7-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]heptanoate
PubChem CID163846395
Molecular FormulaC15H29N3O5
Molecular Weight331.41 g/mol
Exact Mass331.21
IUPAC Nameethyl 7-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]heptanoate
SMILESCCOC(=O)CCCCCCOCCOCCOCCN=[N+]=[N-]
InChIInChI=1S/C15H29N3O5/c1-2-23-15(19)7-5-3-4-6-9-20-11-13-22-14-12-21-10-8-17-18-16/h2-14H2,1H3
InChIKeyPRUPXBCBCJNKAQ-UHFFFAOYSA-N
XLogP2.86
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 5-azidopentanoate;prop-1-yne
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1,5-bis(2-azidoethoxy)pentane
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diethyl icosanedioate
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ethyl 9-[2-[2-[2-[2-[2-(2-butan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]nonanoate
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CID 58764416

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]heptanoate?
The IUPAC name of ethyl 7-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]heptanoate (CID 163846395) is ethyl 7-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]heptanoate.
What is the SMILES notation for ethyl 7-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]heptanoate?
The canonical SMILES for ethyl 7-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]heptanoate is CCOC(=O)CCCCCCOCCOCCOCCN=[N+]=[N-].
What is the InChIKey of ethyl 7-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]heptanoate?
The InChIKey is PRUPXBCBCJNKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O5/c1-2-23-15(19)7-5-3-4-6-9-20-11-13-22-14-12-21-10-8-17-18-16/h2-14H2,1H3.
What are the key properties of ethyl 7-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]heptanoate?
ethyl 7-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]heptanoate has a molecular weight of 331.41 g/mol, XLogP of 2.86, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]heptanoate is sourced from PubChem (CID 163846395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).