ethyl 6-acetamido-2-acetyloxyhex-2-enoate

C12H19NO5 — CID 54101113

IUPACethyl 6-acetamido-2-acetyloxyhex-2-enoate
SMILESCCOC(=O)C(=CCCCNC(C)=O)OC(C)=O
InChIInChI=1S/C12H19NO5/c1-4-17-12(16)11(18-10(3)15)7-5-6-8-13-9(2)14/h7H,4-6,8H2,1-3H3,(H,13,14)
InChIKeyNAOMNWDYSVWYPA-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.91
Rot. Bonds7

About ethyl 6-acetamido-2-acetyloxyhex-2-enoate

ethyl 6-acetamido-2-acetyloxyhex-2-enoate (PubChem CID 54101113) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 6-acetamido-2-acetyloxyhex-2-enoate.

Molecular Properties

Compound Nameethyl 6-acetamido-2-acetyloxyhex-2-enoate
PubChem CID54101113
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Nameethyl 6-acetamido-2-acetyloxyhex-2-enoate
SMILESCCOC(=O)C(=CCCCNC(C)=O)OC(C)=O
InChIInChI=1S/C12H19NO5/c1-4-17-12(16)11(18-10(3)15)7-5-6-8-13-9(2)14/h7H,4-6,8H2,1-3H3,(H,13,14)
InChIKeyNAOMNWDYSVWYPA-UHFFFAOYSA-N
XLogP0.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetamido-2-acetyloxyhex-2-enoate?
The IUPAC name of ethyl 6-acetamido-2-acetyloxyhex-2-enoate (CID 54101113) is ethyl 6-acetamido-2-acetyloxyhex-2-enoate.
What is the SMILES notation for ethyl 6-acetamido-2-acetyloxyhex-2-enoate?
The canonical SMILES for ethyl 6-acetamido-2-acetyloxyhex-2-enoate is CCOC(=O)C(=CCCCNC(C)=O)OC(C)=O.
What is the InChIKey of ethyl 6-acetamido-2-acetyloxyhex-2-enoate?
The InChIKey is NAOMNWDYSVWYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-17-12(16)11(18-10(3)15)7-5-6-8-13-9(2)14/h7H,4-6,8H2,1-3H3,(H,13,14).
What are the key properties of ethyl 6-acetamido-2-acetyloxyhex-2-enoate?
ethyl 6-acetamido-2-acetyloxyhex-2-enoate has a molecular weight of 257.29 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetamido-2-acetyloxyhex-2-enoate is sourced from PubChem (CID 54101113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).