ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-5-methylhex-2-enoate

C12H17NO5 — CID 54718912

IUPACethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-5-methylhex-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/O)C(OC(C)=O)C(C)C
InChIInChI=1S/C12H17NO5/c1-5-17-12(16)9(6-13)10(15)11(7(2)3)18-8(4)14/h7,11,15H,5H2,1-4H3/b10-9+
InChIKeyZKKIAPMZSMTVDE-MDZDMXLPSA-N
MW255.27 g/mol
LogP1.47
Rot. Bonds5

About ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-5-methylhex-2-enoate

ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-5-methylhex-2-enoate (PubChem CID 54718912) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-5-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-5-methylhex-2-enoate
PubChem CID54718912
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Nameethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-5-methylhex-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/O)C(OC(C)=O)C(C)C
InChIInChI=1S/C12H17NO5/c1-5-17-12(16)9(6-13)10(15)11(7(2)3)18-8(4)14/h7,11,15H,5H2,1-4H3/b10-9+
InChIKeyZKKIAPMZSMTVDE-MDZDMXLPSA-N
XLogP1.47
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.47
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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Related Compounds

ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-6-methylhept-2-enoate
CID 54718914
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diethyl 2-cyano-3-hydroxybut-2-enedioate
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ethyl (E)-2-cyano-3-methylpent-2-enoate
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CID 159853173
CID 159853173
ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate
CID 21305
diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate
CID 71299204
ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
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ethyl (E)-3-azido-2-cyanobut-2-enoate
CID 134876044
ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate
CID 169440147

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-5-methylhex-2-enoate?
The IUPAC name of ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-5-methylhex-2-enoate (CID 54718912) is ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-5-methylhex-2-enoate.
What is the SMILES notation for ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-5-methylhex-2-enoate?
The canonical SMILES for ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-5-methylhex-2-enoate is CCOC(=O)/C(C#N)=C(/O)C(OC(C)=O)C(C)C.
What is the InChIKey of ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-5-methylhex-2-enoate?
The InChIKey is ZKKIAPMZSMTVDE-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H17NO5/c1-5-17-12(16)9(6-13)10(15)11(7(2)3)18-8(4)14/h7,11,15H,5H2,1-4H3/b10-9+.
What are the key properties of ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-5-methylhex-2-enoate?
ethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-5-methylhex-2-enoate has a molecular weight of 255.27 g/mol, XLogP of 1.47, 5 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-5-methylhex-2-enoate is sourced from PubChem (CID 54718912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).