ethyl (E)-2-cyano-3-ethyl-2-(3-methylbutyl)-5-oxohex-3-enoate

C16H25NO3 — CID 11011366

IUPACethyl (E)-2-cyano-3-ethyl-2-(3-methylbutyl)-5-oxohex-3-enoate
SMILESCCOC(=O)C(C#N)(CCC(C)C)/C(=C/C(C)=O)CC
InChIInChI=1S/C16H25NO3/c1-6-14(10-13(5)18)16(11-17,9-8-12(3)4)15(19)20-7-2/h10,12H,6-9H2,1-5H3/b14-10+
InChIKeyMZLDESCGADRYFH-GXDHUFHOSA-N
MW279.38 g/mol
LogP3.42
Rot. Bonds8

About ethyl (E)-2-cyano-3-ethyl-2-(3-methylbutyl)-5-oxohex-3-enoate

ethyl (E)-2-cyano-3-ethyl-2-(3-methylbutyl)-5-oxohex-3-enoate (PubChem CID 11011366) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-ethyl-2-(3-methylbutyl)-5-oxohex-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-ethyl-2-(3-methylbutyl)-5-oxohex-3-enoate
PubChem CID11011366
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl (E)-2-cyano-3-ethyl-2-(3-methylbutyl)-5-oxohex-3-enoate
SMILESCCOC(=O)C(C#N)(CCC(C)C)/C(=C/C(C)=O)CC
InChIInChI=1S/C16H25NO3/c1-6-14(10-13(5)18)16(11-17,9-8-12(3)4)15(19)20-7-2/h10,12H,6-9H2,1-5H3/b14-10+
InChIKeyMZLDESCGADRYFH-GXDHUFHOSA-N
XLogP3.42
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-ethyl-2-(3-methylbutyl)-5-oxohex-3-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-ethyl-2-(3-methylbutyl)-5-oxohex-3-enoate (CID 11011366) is ethyl (E)-2-cyano-3-ethyl-2-(3-methylbutyl)-5-oxohex-3-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-ethyl-2-(3-methylbutyl)-5-oxohex-3-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-ethyl-2-(3-methylbutyl)-5-oxohex-3-enoate is CCOC(=O)C(C#N)(CCC(C)C)/C(=C/C(C)=O)CC.
What is the InChIKey of ethyl (E)-2-cyano-3-ethyl-2-(3-methylbutyl)-5-oxohex-3-enoate?
The InChIKey is MZLDESCGADRYFH-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H25NO3/c1-6-14(10-13(5)18)16(11-17,9-8-12(3)4)15(19)20-7-2/h10,12H,6-9H2,1-5H3/b14-10+.
What are the key properties of ethyl (E)-2-cyano-3-ethyl-2-(3-methylbutyl)-5-oxohex-3-enoate?
ethyl (E)-2-cyano-3-ethyl-2-(3-methylbutyl)-5-oxohex-3-enoate has a molecular weight of 279.38 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-ethyl-2-(3-methylbutyl)-5-oxohex-3-enoate is sourced from PubChem (CID 11011366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).