ethyl 5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate

C13H21N3O4 — CID 54054392

IUPACethyl 5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
SMILESCCOC(=O)CCC=CC1OC(C)(C)OC1CN=[N+]=[N-]
InChIInChI=1S/C13H21N3O4/c1-4-18-12(17)8-6-5-7-10-11(9-15-16-14)20-13(2,3)19-10/h5,7,10-11H,4,6,8-9H2,1-3H3
InChIKeyLVFLHXUTUABRCK-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.72
Rot. Bonds7

About ethyl 5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate

ethyl 5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate (PubChem CID 54054392) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is ethyl 5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
PubChem CID54054392
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Nameethyl 5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
SMILESCCOC(=O)CCC=CC1OC(C)(C)OC1CN=[N+]=[N-]
InChIInChI=1S/C13H21N3O4/c1-4-18-12(17)8-6-5-7-10-11(9-15-16-14)20-13(2,3)19-10/h5,7,10-11H,4,6,8-9H2,1-3H3
InChIKeyLVFLHXUTUABRCK-UHFFFAOYSA-N
XLogP2.72
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The IUPAC name of ethyl 5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate (CID 54054392) is ethyl 5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate.
What is the SMILES notation for ethyl 5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The canonical SMILES for ethyl 5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate is CCOC(=O)CCC=CC1OC(C)(C)OC1CN=[N+]=[N-].
What is the InChIKey of ethyl 5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The InChIKey is LVFLHXUTUABRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-4-18-12(17)8-6-5-7-10-11(9-15-16-14)20-13(2,3)19-10/h5,7,10-11H,4,6,8-9H2,1-3H3.
What are the key properties of ethyl 5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
ethyl 5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate has a molecular weight of 283.33 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate is sourced from PubChem (CID 54054392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).