7-O-ethyl 1-O-methyl (2Z,4E)-6-cyano-6-(cyanomethyl)-2,5-dimethylhepta-2,4-dienedioate

C15H18N2O4 — CID 13134701

IUPAC7-O-ethyl 1-O-methyl (2Z,4E)-6-cyano-6-(cyanomethyl)-2,5-dimethylhepta-2,4-dienedioate
SMILESCCOC(=O)C(C#N)(CC#N)/C(C)=C/C=C(/C)C(=O)OC
InChIInChI=1S/C15H18N2O4/c1-5-21-14(19)15(10-17,8-9-16)12(3)7-6-11(2)13(18)20-4/h6-7H,5,8H2,1-4H3/b11-6-,12-7+
InChIKeyPORDYHLIIPJXMQ-TWTKIJFOSA-N
MW290.32 g/mol
LogP2.04
Rot. Bonds6

About 7-O-ethyl 1-O-methyl (2Z,4E)-6-cyano-6-(cyanomethyl)-2,5-dimethylhepta-2,4-dienedioate

7-O-ethyl 1-O-methyl (2Z,4E)-6-cyano-6-(cyanomethyl)-2,5-dimethylhepta-2,4-dienedioate (PubChem CID 13134701) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 7-O-ethyl 1-O-methyl (2Z,4E)-6-cyano-6-(cyanomethyl)-2,5-dimethylhepta-2,4-dienedioate.

Molecular Properties

Compound Name7-O-ethyl 1-O-methyl (2Z,4E)-6-cyano-6-(cyanomethyl)-2,5-dimethylhepta-2,4-dienedioate
PubChem CID13134701
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name7-O-ethyl 1-O-methyl (2Z,4E)-6-cyano-6-(cyanomethyl)-2,5-dimethylhepta-2,4-dienedioate
SMILESCCOC(=O)C(C#N)(CC#N)/C(C)=C/C=C(/C)C(=O)OC
InChIInChI=1S/C15H18N2O4/c1-5-21-14(19)15(10-17,8-9-16)12(3)7-6-11(2)13(18)20-4/h6-7H,5,8H2,1-4H3/b11-6-,12-7+
InChIKeyPORDYHLIIPJXMQ-TWTKIJFOSA-N
XLogP2.04
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-O-ethyl 1-O-methyl (2Z,4E)-6-cyano-6-(cyanomethyl)-2,5-dimethylhepta-2,4-dienedioate with MolForge

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Related Compounds

ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate
CID 5381973
methyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate
CID 123196438
ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate
CID 155818706
methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
ethyl (E)-2-cyano-3-ethyl-2-propylpent-3-enoate
CID 5385606
ethyl (Z,2S)-2-cyano-3-ethyl-2-propylpent-3-enoate
CID 92529999
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
N-cyano-3-ethoxybut-2-enamide
CID 54044619
sodium 6-methoxy-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 174385206
ethyl (2S,5S)-5-bromo-2-cyano-2-[(E)-pent-2-en-3-yl]hexanoate
CID 10567388
methyl (2E,4E)-2,5-dimethylhepta-2,4,6-trienoate
CID 87948961
ethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate
CID 58382719

Frequently Asked Questions

What is the IUPAC name of 7-O-ethyl 1-O-methyl (2Z,4E)-6-cyano-6-(cyanomethyl)-2,5-dimethylhepta-2,4-dienedioate?
The IUPAC name of 7-O-ethyl 1-O-methyl (2Z,4E)-6-cyano-6-(cyanomethyl)-2,5-dimethylhepta-2,4-dienedioate (CID 13134701) is 7-O-ethyl 1-O-methyl (2Z,4E)-6-cyano-6-(cyanomethyl)-2,5-dimethylhepta-2,4-dienedioate.
What is the SMILES notation for 7-O-ethyl 1-O-methyl (2Z,4E)-6-cyano-6-(cyanomethyl)-2,5-dimethylhepta-2,4-dienedioate?
The canonical SMILES for 7-O-ethyl 1-O-methyl (2Z,4E)-6-cyano-6-(cyanomethyl)-2,5-dimethylhepta-2,4-dienedioate is CCOC(=O)C(C#N)(CC#N)/C(C)=C/C=C(/C)C(=O)OC.
What is the InChIKey of 7-O-ethyl 1-O-methyl (2Z,4E)-6-cyano-6-(cyanomethyl)-2,5-dimethylhepta-2,4-dienedioate?
The InChIKey is PORDYHLIIPJXMQ-TWTKIJFOSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-5-21-14(19)15(10-17,8-9-16)12(3)7-6-11(2)13(18)20-4/h6-7H,5,8H2,1-4H3/b11-6-,12-7+.
What are the key properties of 7-O-ethyl 1-O-methyl (2Z,4E)-6-cyano-6-(cyanomethyl)-2,5-dimethylhepta-2,4-dienedioate?
7-O-ethyl 1-O-methyl (2Z,4E)-6-cyano-6-(cyanomethyl)-2,5-dimethylhepta-2,4-dienedioate has a molecular weight of 290.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-ethyl 1-O-methyl (2Z,4E)-6-cyano-6-(cyanomethyl)-2,5-dimethylhepta-2,4-dienedioate is sourced from PubChem (CID 13134701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).