2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate

C15H23NO2 — CID 142849721

IUPAC2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate
SMILESC/C=C/C=C(\C#N)C(=O)OCC(CC)CCCC
InChIInChI=1S/C15H23NO2/c1-4-7-9-13(6-3)12-18-15(17)14(11-16)10-8-5-2/h5,8,10,13H,4,6-7,9,12H2,1-3H3/b8-5+,14-10+
InChIKeyCDZRQFFREBKOCA-HNTZWPLZSA-N
MW249.35 g/mol
LogP3.77
Rot. Bonds8

About 2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate

2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate (PubChem CID 142849721) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate.

Molecular Properties

Compound Name2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate
PubChem CID142849721
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate
SMILESC/C=C/C=C(\C#N)C(=O)OCC(CC)CCCC
InChIInChI=1S/C15H23NO2/c1-4-7-9-13(6-3)12-18-15(17)14(11-16)10-8-5-2/h5,8,10,13H,4,6-7,9,12H2,1-3H3/b8-5+,14-10+
InChIKeyCDZRQFFREBKOCA-HNTZWPLZSA-N
XLogP3.77
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate
CID 123960082
2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
CID 54208122
prop-2-enyl 2-cyanohexa-2,4-dienoate
CID 86166593
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate
CID 132515964
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethylhexyl 3-hydroxy-2-oxopropanoate
CID 123564601
5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid
CID 174188806
2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate
CID 88901213
2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate
CID 156788962
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
bis(2-ethylhexyl) 2-[(E)-3-piperidin-1-ylprop-2-enylidene]propanedioate
CID 130327979

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate?
The IUPAC name of 2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate (CID 142849721) is 2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate.
What is the SMILES notation for 2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate?
The canonical SMILES for 2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate is C/C=C/C=C(\C#N)C(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate?
The InChIKey is CDZRQFFREBKOCA-HNTZWPLZSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-7-9-13(6-3)12-18-15(17)14(11-16)10-8-5-2/h5,8,10,13H,4,6-7,9,12H2,1-3H3/b8-5+,14-10+.
What are the key properties of 2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate?
2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate has a molecular weight of 249.35 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate is sourced from PubChem (CID 142849721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).