methyl (4R)-7-azido-4-ethyl-4-formylheptanoate

C11H19N3O3 — CID 102338434

IUPACmethyl (4R)-7-azido-4-ethyl-4-formylheptanoate
SMILESCC[C@@](C=O)(CCCN=[N+]=[N-])CCC(=O)OC
InChIInChI=1S/C11H19N3O3/c1-3-11(9-15,6-4-8-13-14-12)7-5-10(16)17-2/h9H,3-8H2,1-2H3/t11-/m1/s1
InChIKeyJIXNOLUCZAVKBO-LLVKDONJSA-N
MW241.29 g/mol
LogP2.63
Rot. Bonds9

About methyl (4R)-7-azido-4-ethyl-4-formylheptanoate

methyl (4R)-7-azido-4-ethyl-4-formylheptanoate (PubChem CID 102338434) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl (4R)-7-azido-4-ethyl-4-formylheptanoate.

Molecular Properties

Compound Namemethyl (4R)-7-azido-4-ethyl-4-formylheptanoate
PubChem CID102338434
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Namemethyl (4R)-7-azido-4-ethyl-4-formylheptanoate
SMILESCC[C@@](C=O)(CCCN=[N+]=[N-])CCC(=O)OC
InChIInChI=1S/C11H19N3O3/c1-3-11(9-15,6-4-8-13-14-12)7-5-10(16)17-2/h9H,3-8H2,1-2H3/t11-/m1/s1
InChIKeyJIXNOLUCZAVKBO-LLVKDONJSA-N
XLogP2.63
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-7-azido-4-ethyl-4-formylheptanoate?
The IUPAC name of methyl (4R)-7-azido-4-ethyl-4-formylheptanoate (CID 102338434) is methyl (4R)-7-azido-4-ethyl-4-formylheptanoate.
What is the SMILES notation for methyl (4R)-7-azido-4-ethyl-4-formylheptanoate?
The canonical SMILES for methyl (4R)-7-azido-4-ethyl-4-formylheptanoate is CC[C@@](C=O)(CCCN=[N+]=[N-])CCC(=O)OC.
What is the InChIKey of methyl (4R)-7-azido-4-ethyl-4-formylheptanoate?
The InChIKey is JIXNOLUCZAVKBO-LLVKDONJSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-3-11(9-15,6-4-8-13-14-12)7-5-10(16)17-2/h9H,3-8H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (4R)-7-azido-4-ethyl-4-formylheptanoate?
methyl (4R)-7-azido-4-ethyl-4-formylheptanoate has a molecular weight of 241.29 g/mol, XLogP of 2.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-7-azido-4-ethyl-4-formylheptanoate is sourced from PubChem (CID 102338434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).