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

C15H25N3O4 — CID 54554118

IUPACethene;ethyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
SMILESC=C.CCOC(=O)CC/C=C\C1OC(C)(C)OC1CN=[N+]=[N-]
InChIInChI=1S/C13H21N3O4.C2H4/c1-4-18-12(17)8-6-5-7-10-11(9-15-16-14)20-13(2,3)19-10;1-2/h5,7,10-11H,4,6,8-9H2,1-3H3;1-2H2/b7-5-;
InChIKeyZLYVKEKDGNTBFG-YJOCEBFMSA-N
MW311.38 g/mol
LogP3.52
Rot. Bonds7

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

ethene;ethyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate (PubChem CID 54554118) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is ethene;ethyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate.

Molecular Properties

Compound Nameethene;ethyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
PubChem CID54554118
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Nameethene;ethyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
SMILESC=C.CCOC(=O)CC/C=C\C1OC(C)(C)OC1CN=[N+]=[N-]
InChIInChI=1S/C13H21N3O4.C2H4/c1-4-18-12(17)8-6-5-7-10-11(9-15-16-14)20-13(2,3)19-10;1-2/h5,7,10-11H,4,6,8-9H2,1-3H3;1-2H2/b7-5-;
InChIKeyZLYVKEKDGNTBFG-YJOCEBFMSA-N
XLogP3.52
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.52
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 ethene;ethyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The IUPAC name of ethene;ethyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate (CID 54554118) is ethene;ethyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate.
What is the SMILES notation for ethene;ethyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The canonical SMILES for ethene;ethyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate is C=C.CCOC(=O)CC/C=C\C1OC(C)(C)OC1CN=[N+]=[N-].
What is the InChIKey of ethene;ethyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The InChIKey is ZLYVKEKDGNTBFG-YJOCEBFMSA-N. The full InChI is InChI=1S/C13H21N3O4.C2H4/c1-4-18-12(17)8-6-5-7-10-11(9-15-16-14)20-13(2,3)19-10;1-2/h5,7,10-11H,4,6,8-9H2,1-3H3;1-2H2/b7-5-;.
What are the key properties of ethene;ethyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
ethene;ethyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate has a molecular weight of 311.38 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;ethyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate is sourced from PubChem (CID 54554118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).