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

C12H19N3O4 — CID 54027034

IUPACmethyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
SMILESCOC(=O)CC/C=C\C1OC(C)(C)OC1CN=[N+]=[N-]
InChIInChI=1S/C12H19N3O4/c1-12(2)18-9(10(19-12)8-14-15-13)6-4-5-7-11(16)17-3/h4,6,9-10H,5,7-8H2,1-3H3/b6-4-
InChIKeyLCXNQYPZYZLHAJ-XQRVVYSFSA-N
MW269.30 g/mol
LogP2.33
Rot. Bonds6

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

methyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate (PubChem CID 54027034) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
PubChem CID54027034
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Namemethyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
SMILESCOC(=O)CC/C=C\C1OC(C)(C)OC1CN=[N+]=[N-]
InChIInChI=1S/C12H19N3O4/c1-12(2)18-9(10(19-12)8-14-15-13)6-4-5-7-11(16)17-3/h4,6,9-10H,5,7-8H2,1-3H3/b6-4-
InChIKeyLCXNQYPZYZLHAJ-XQRVVYSFSA-N
XLogP2.33
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.33
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 methyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The IUPAC name of methyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate (CID 54027034) is methyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate.
What is the SMILES notation for methyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The canonical SMILES for methyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate is COC(=O)CC/C=C\C1OC(C)(C)OC1CN=[N+]=[N-].
What is the InChIKey of methyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The InChIKey is LCXNQYPZYZLHAJ-XQRVVYSFSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-12(2)18-9(10(19-12)8-14-15-13)6-4-5-7-11(16)17-3/h4,6,9-10H,5,7-8H2,1-3H3/b6-4-.
What are the key properties of methyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
methyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate has a molecular weight of 269.30 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-[5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate is sourced from PubChem (CID 54027034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).