(2E,4E,6Z)-2-cyano-4-ethenyl-3-[(3E)-penta-1,3-dien-3-yl]octa-2,4,6-trienoyl chloride

C16H16ClNO — CID 176964129

IUPAC(2E,4E,6Z)-2-cyano-4-ethenyl-3-[(3E)-penta-1,3-dien-3-yl]octa-2,4,6-trienoyl chloride
SMILESC=CC(=CC)C(/C(C=C)=C/C=C\C)=C(/C#N)C(=O)Cl
InChIInChI=1S/C16H16ClNO/c1-5-9-10-13(8-4)15(12(6-2)7-3)14(11-18)16(17)19/h5-10H,2,4H2,1,3H3/b9-5-,12-7+,13-10+,15-14+
InChIKeySHMFQGSJAYRAKW-KHFYYYRMSA-N
MW273.76 g/mol
LogP4.39
Rot. Bonds6

About (2E,4E,6Z)-2-cyano-4-ethenyl-3-[(3E)-penta-1,3-dien-3-yl]octa-2,4,6-trienoyl chloride

(2E,4E,6Z)-2-cyano-4-ethenyl-3-[(3E)-penta-1,3-dien-3-yl]octa-2,4,6-trienoyl chloride (PubChem CID 176964129) has the molecular formula C16H16ClNO and a molecular weight of 273.76 g/mol. Its IUPAC name is (2E,4E,6Z)-2-cyano-4-ethenyl-3-[(3E)-penta-1,3-dien-3-yl]octa-2,4,6-trienoyl chloride.

Molecular Properties

Compound Name(2E,4E,6Z)-2-cyano-4-ethenyl-3-[(3E)-penta-1,3-dien-3-yl]octa-2,4,6-trienoyl chloride
PubChem CID176964129
Molecular FormulaC16H16ClNO
Molecular Weight273.76 g/mol
Exact Mass273.09
IUPAC Name(2E,4E,6Z)-2-cyano-4-ethenyl-3-[(3E)-penta-1,3-dien-3-yl]octa-2,4,6-trienoyl chloride
SMILESC=CC(=CC)C(/C(C=C)=C/C=C\C)=C(/C#N)C(=O)Cl
InChIInChI=1S/C16H16ClNO/c1-5-9-10-13(8-4)15(12(6-2)7-3)14(11-18)16(17)19/h5-10H,2,4H2,1,3H3/b9-5-,12-7+,13-10+,15-14+
InChIKeySHMFQGSJAYRAKW-KHFYYYRMSA-N
XLogP4.39
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-2-cyano-4-ethenyl-3-[(3E)-penta-1,3-dien-3-yl]octa-2,4,6-trienoyl chloride?
The IUPAC name of (2E,4E,6Z)-2-cyano-4-ethenyl-3-[(3E)-penta-1,3-dien-3-yl]octa-2,4,6-trienoyl chloride (CID 176964129) is (2E,4E,6Z)-2-cyano-4-ethenyl-3-[(3E)-penta-1,3-dien-3-yl]octa-2,4,6-trienoyl chloride.
What is the SMILES notation for (2E,4E,6Z)-2-cyano-4-ethenyl-3-[(3E)-penta-1,3-dien-3-yl]octa-2,4,6-trienoyl chloride?
The canonical SMILES for (2E,4E,6Z)-2-cyano-4-ethenyl-3-[(3E)-penta-1,3-dien-3-yl]octa-2,4,6-trienoyl chloride is C=CC(=CC)C(/C(C=C)=C/C=C\C)=C(/C#N)C(=O)Cl.
What is the InChIKey of (2E,4E,6Z)-2-cyano-4-ethenyl-3-[(3E)-penta-1,3-dien-3-yl]octa-2,4,6-trienoyl chloride?
The InChIKey is SHMFQGSJAYRAKW-KHFYYYRMSA-N. The full InChI is InChI=1S/C16H16ClNO/c1-5-9-10-13(8-4)15(12(6-2)7-3)14(11-18)16(17)19/h5-10H,2,4H2,1,3H3/b9-5-,12-7+,13-10+,15-14+.
What are the key properties of (2E,4E,6Z)-2-cyano-4-ethenyl-3-[(3E)-penta-1,3-dien-3-yl]octa-2,4,6-trienoyl chloride?
(2E,4E,6Z)-2-cyano-4-ethenyl-3-[(3E)-penta-1,3-dien-3-yl]octa-2,4,6-trienoyl chloride has a molecular weight of 273.76 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-2-cyano-4-ethenyl-3-[(3E)-penta-1,3-dien-3-yl]octa-2,4,6-trienoyl chloride is sourced from PubChem (CID 176964129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).