[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-diazo-3-oxohept-6-enoate

C13H16N2O5 — CID 135439481

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-diazo-3-oxohept-6-enoate
SMILESC=CCCC(=O)C(=[N+]=[N-])C(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C13H16N2O5/c1-4-5-6-8(16)9(15-14)11(17)20-10-12(18)19-7-13(10,2)3/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1
InChIKeyDHVKUAQUBRDGGE-JTQLQIEISA-N
MW280.28 g/mol
LogP0.69
Rot. Bonds6

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-diazo-3-oxohept-6-enoate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-diazo-3-oxohept-6-enoate (PubChem CID 135439481) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-diazo-3-oxohept-6-enoate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-diazo-3-oxohept-6-enoate
PubChem CID135439481
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-diazo-3-oxohept-6-enoate
SMILESC=CCCC(=O)C(=[N+]=[N-])C(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C13H16N2O5/c1-4-5-6-8(16)9(15-14)11(17)20-10-12(18)19-7-13(10,2)3/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1
InChIKeyDHVKUAQUBRDGGE-JTQLQIEISA-N
XLogP0.69
TPSA106.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-diazo-3-oxohept-6-enoate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-diazo-3-oxohept-6-enoate (CID 135439481) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-diazo-3-oxohept-6-enoate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-diazo-3-oxohept-6-enoate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-diazo-3-oxohept-6-enoate is C=CCCC(=O)C(=[N+]=[N-])C(=O)O[C@H]1C(=O)OCC1(C)C.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-diazo-3-oxohept-6-enoate?
The InChIKey is DHVKUAQUBRDGGE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O5/c1-4-5-6-8(16)9(15-14)11(17)20-10-12(18)19-7-13(10,2)3/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-diazo-3-oxohept-6-enoate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-diazo-3-oxohept-6-enoate has a molecular weight of 280.28 g/mol, XLogP of 0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-diazo-3-oxohept-6-enoate is sourced from PubChem (CID 135439481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).