ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate

C13H19NO5 — CID 54718914

IUPACethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/O)C(CC(C)C)OC(C)=O
InChIInChI=1S/C13H19NO5/c1-5-18-13(17)10(7-14)12(16)11(6-8(2)3)19-9(4)15/h8,11,16H,5-6H2,1-4H3/b12-10+
InChIKeyXNWVICYEAKQHFV-ZRDIBKRKSA-N
MW269.30 g/mol
LogP1.86
Rot. Bonds6

About ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate

ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate (PubChem CID 54718914) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate
PubChem CID54718914
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Nameethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/O)C(CC(C)C)OC(C)=O
InChIInChI=1S/C13H19NO5/c1-5-18-13(17)10(7-14)12(16)11(6-8(2)3)19-9(4)15/h8,11,16H,5-6H2,1-4H3/b12-10+
InChIKeyXNWVICYEAKQHFV-ZRDIBKRKSA-N
XLogP1.86
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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 (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate?
The IUPAC name of ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate (CID 54718914) is ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate.
What is the SMILES notation for ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate?
The canonical SMILES for ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate is CCOC(=O)/C(C#N)=C(/O)C(CC(C)C)OC(C)=O.
What is the InChIKey of ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate?
The InChIKey is XNWVICYEAKQHFV-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H19NO5/c1-5-18-13(17)10(7-14)12(16)11(6-8(2)3)19-9(4)15/h8,11,16H,5-6H2,1-4H3/b12-10+.
What are the key properties of ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate?
ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate has a molecular weight of 269.30 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate is sourced from PubChem (CID 54718914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).