methyl (E)-2-acetamido-3-(2,2-dimethylpropanoyloxy)hept-2-enoate

C15H25NO5 — CID 10828004

IUPACmethyl (E)-2-acetamido-3-(2,2-dimethylpropanoyloxy)hept-2-enoate
SMILESCCCC/C(OC(=O)C(C)(C)C)=C(\NC(C)=O)C(=O)OC
InChIInChI=1S/C15H25NO5/c1-7-8-9-11(21-14(19)15(3,4)5)12(13(18)20-6)16-10(2)17/h7-9H2,1-6H3,(H,16,17)/b12-11+
InChIKeyKZZNJIVYSFPUIW-VAWYXSNFSA-N
MW299.37 g/mol
LogP2.29
Rot. Bonds6

About methyl (E)-2-acetamido-3-(2,2-dimethylpropanoyloxy)hept-2-enoate

methyl (E)-2-acetamido-3-(2,2-dimethylpropanoyloxy)hept-2-enoate (PubChem CID 10828004) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl (E)-2-acetamido-3-(2,2-dimethylpropanoyloxy)hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-acetamido-3-(2,2-dimethylpropanoyloxy)hept-2-enoate
PubChem CID10828004
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Namemethyl (E)-2-acetamido-3-(2,2-dimethylpropanoyloxy)hept-2-enoate
SMILESCCCC/C(OC(=O)C(C)(C)C)=C(\NC(C)=O)C(=O)OC
InChIInChI=1S/C15H25NO5/c1-7-8-9-11(21-14(19)15(3,4)5)12(13(18)20-6)16-10(2)17/h7-9H2,1-6H3,(H,16,17)/b12-11+
InChIKeyKZZNJIVYSFPUIW-VAWYXSNFSA-N
XLogP2.29
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-acetamido-3-(2,2-dimethylpropanoyloxy)hept-2-enoate?
The IUPAC name of methyl (E)-2-acetamido-3-(2,2-dimethylpropanoyloxy)hept-2-enoate (CID 10828004) is methyl (E)-2-acetamido-3-(2,2-dimethylpropanoyloxy)hept-2-enoate.
What is the SMILES notation for methyl (E)-2-acetamido-3-(2,2-dimethylpropanoyloxy)hept-2-enoate?
The canonical SMILES for methyl (E)-2-acetamido-3-(2,2-dimethylpropanoyloxy)hept-2-enoate is CCCC/C(OC(=O)C(C)(C)C)=C(\NC(C)=O)C(=O)OC.
What is the InChIKey of methyl (E)-2-acetamido-3-(2,2-dimethylpropanoyloxy)hept-2-enoate?
The InChIKey is KZZNJIVYSFPUIW-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H25NO5/c1-7-8-9-11(21-14(19)15(3,4)5)12(13(18)20-6)16-10(2)17/h7-9H2,1-6H3,(H,16,17)/b12-11+.
What are the key properties of methyl (E)-2-acetamido-3-(2,2-dimethylpropanoyloxy)hept-2-enoate?
methyl (E)-2-acetamido-3-(2,2-dimethylpropanoyloxy)hept-2-enoate has a molecular weight of 299.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-acetamido-3-(2,2-dimethylpropanoyloxy)hept-2-enoate is sourced from PubChem (CID 10828004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).