diethyl 2-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)propanedioate

C16H28O8 — CID 19822390

IUPACdiethyl 2-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC1COCCOCCOCCO1)C(=O)OCC
InChIInChI=1S/C16H28O8/c1-3-22-15(17)14(16(18)23-4-2)11-13-12-21-8-7-19-5-6-20-9-10-24-13/h13-14H,3-12H2,1-2H3
InChIKeyUGIZDNDDHNMFRL-UHFFFAOYSA-N
MW348.39 g/mol
LogP0.57
Rot. Bonds6

About diethyl 2-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)propanedioate

diethyl 2-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)propanedioate (PubChem CID 19822390) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is diethyl 2-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)propanedioate
PubChem CID19822390
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Namediethyl 2-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC1COCCOCCOCCO1)C(=O)OCC
InChIInChI=1S/C16H28O8/c1-3-22-15(17)14(16(18)23-4-2)11-13-12-21-8-7-19-5-6-20-9-10-24-13/h13-14H,3-12H2,1-2H3
InChIKeyUGIZDNDDHNMFRL-UHFFFAOYSA-N
XLogP0.57
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)propanedioate (CID 19822390) is diethyl 2-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)propanedioate is CCOC(=O)C(CC1COCCOCCOCCO1)C(=O)OCC.
What is the InChIKey of diethyl 2-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)propanedioate?
The InChIKey is UGIZDNDDHNMFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O8/c1-3-22-15(17)14(16(18)23-4-2)11-13-12-21-8-7-19-5-6-20-9-10-24-13/h13-14H,3-12H2,1-2H3.
What are the key properties of diethyl 2-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)propanedioate?
diethyl 2-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)propanedioate has a molecular weight of 348.39 g/mol, XLogP of 0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)propanedioate is sourced from PubChem (CID 19822390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).