diethyl 2-acetamido-2-(cyclododeca-1,2-dien-1-ylmethyl)propanedioate

C22H35NO5 — CID 101408407

IUPACdiethyl 2-acetamido-2-(cyclododeca-1,2-dien-1-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC1=C=CCCCCCCCCC1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C22H35NO5/c1-4-27-20(25)22(23-18(3)24,21(26)28-5-2)17-19-15-13-11-9-7-6-8-10-12-14-16-19/h13H,4-12,14,16-17H2,1-3H3,(H,23,24)
InChIKeyWCJCALOEHNMREK-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.98
Rot. Bonds7

About diethyl 2-acetamido-2-(cyclododeca-1,2-dien-1-ylmethyl)propanedioate

diethyl 2-acetamido-2-(cyclododeca-1,2-dien-1-ylmethyl)propanedioate (PubChem CID 101408407) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is diethyl 2-acetamido-2-(cyclododeca-1,2-dien-1-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-(cyclododeca-1,2-dien-1-ylmethyl)propanedioate
PubChem CID101408407
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Namediethyl 2-acetamido-2-(cyclododeca-1,2-dien-1-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC1=C=CCCCCCCCCC1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C22H35NO5/c1-4-27-20(25)22(23-18(3)24,21(26)28-5-2)17-19-15-13-11-9-7-6-8-10-12-14-16-19/h13H,4-12,14,16-17H2,1-3H3,(H,23,24)
InChIKeyWCJCALOEHNMREK-UHFFFAOYSA-N
XLogP3.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-(cyclododeca-1,2-dien-1-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-acetamido-2-(cyclododeca-1,2-dien-1-ylmethyl)propanedioate (CID 101408407) is diethyl 2-acetamido-2-(cyclododeca-1,2-dien-1-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-(cyclododeca-1,2-dien-1-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-(cyclododeca-1,2-dien-1-ylmethyl)propanedioate is CCOC(=O)C(CC1=C=CCCCCCCCCC1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-(cyclododeca-1,2-dien-1-ylmethyl)propanedioate?
The InChIKey is WCJCALOEHNMREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5/c1-4-27-20(25)22(23-18(3)24,21(26)28-5-2)17-19-15-13-11-9-7-6-8-10-12-14-16-19/h13H,4-12,14,16-17H2,1-3H3,(H,23,24).
What are the key properties of diethyl 2-acetamido-2-(cyclododeca-1,2-dien-1-ylmethyl)propanedioate?
diethyl 2-acetamido-2-(cyclododeca-1,2-dien-1-ylmethyl)propanedioate has a molecular weight of 393.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-(cyclododeca-1,2-dien-1-ylmethyl)propanedioate is sourced from PubChem (CID 101408407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).