5-azido-3,3,5-trimethyl-1-(2,2,5-trimethyl-1,3-dioxan-5-yl)hexan-1-one

C16H29N3O3 — CID 139407155

IUPAC5-azido-3,3,5-trimethyl-1-(2,2,5-trimethyl-1,3-dioxan-5-yl)hexan-1-one
SMILESCC(C)(CC(=O)C1(C)COC(C)(C)OC1)CC(C)(C)N=[N+]=[N-]
InChIInChI=1S/C16H29N3O3/c1-13(2,9-14(3,4)18-19-17)8-12(20)16(7)10-21-15(5,6)22-11-16/h8-11H2,1-7H3
InChIKeyVKVMYSDVBRZTAU-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.24
Rot. Bonds6

About 5-azido-3,3,5-trimethyl-1-(2,2,5-trimethyl-1,3-dioxan-5-yl)hexan-1-one

5-azido-3,3,5-trimethyl-1-(2,2,5-trimethyl-1,3-dioxan-5-yl)hexan-1-one (PubChem CID 139407155) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is 5-azido-3,3,5-trimethyl-1-(2,2,5-trimethyl-1,3-dioxan-5-yl)hexan-1-one.

Molecular Properties

Compound Name5-azido-3,3,5-trimethyl-1-(2,2,5-trimethyl-1,3-dioxan-5-yl)hexan-1-one
PubChem CID139407155
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name5-azido-3,3,5-trimethyl-1-(2,2,5-trimethyl-1,3-dioxan-5-yl)hexan-1-one
SMILESCC(C)(CC(=O)C1(C)COC(C)(C)OC1)CC(C)(C)N=[N+]=[N-]
InChIInChI=1S/C16H29N3O3/c1-13(2,9-14(3,4)18-19-17)8-12(20)16(7)10-21-15(5,6)22-11-16/h8-11H2,1-7H3
InChIKeyVKVMYSDVBRZTAU-UHFFFAOYSA-N
XLogP4.24
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-azido-3,3,5-trimethyl-1-(2,2,5-trimethyl-1,3-dioxan-5-yl)hexan-1-one?
The IUPAC name of 5-azido-3,3,5-trimethyl-1-(2,2,5-trimethyl-1,3-dioxan-5-yl)hexan-1-one (CID 139407155) is 5-azido-3,3,5-trimethyl-1-(2,2,5-trimethyl-1,3-dioxan-5-yl)hexan-1-one.
What is the SMILES notation for 5-azido-3,3,5-trimethyl-1-(2,2,5-trimethyl-1,3-dioxan-5-yl)hexan-1-one?
The canonical SMILES for 5-azido-3,3,5-trimethyl-1-(2,2,5-trimethyl-1,3-dioxan-5-yl)hexan-1-one is CC(C)(CC(=O)C1(C)COC(C)(C)OC1)CC(C)(C)N=[N+]=[N-].
What is the InChIKey of 5-azido-3,3,5-trimethyl-1-(2,2,5-trimethyl-1,3-dioxan-5-yl)hexan-1-one?
The InChIKey is VKVMYSDVBRZTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-13(2,9-14(3,4)18-19-17)8-12(20)16(7)10-21-15(5,6)22-11-16/h8-11H2,1-7H3.
What are the key properties of 5-azido-3,3,5-trimethyl-1-(2,2,5-trimethyl-1,3-dioxan-5-yl)hexan-1-one?
5-azido-3,3,5-trimethyl-1-(2,2,5-trimethyl-1,3-dioxan-5-yl)hexan-1-one has a molecular weight of 311.43 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-3,3,5-trimethyl-1-(2,2,5-trimethyl-1,3-dioxan-5-yl)hexan-1-one is sourced from PubChem (CID 139407155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).