[(3Z,5Z,7Z,8Z,10E)-10-cyano-5,7-di(ethylidene)dodeca-1,3,8,10-tetraen-2-yl] cyanate

C18H20N2O — CID 166919749

IUPAC[(3Z,5Z,7Z,8Z,10E)-10-cyano-5,7-di(ethylidene)dodeca-1,3,8,10-tetraen-2-yl] cyanate
SMILESC=C(/C=C\C(=C/C)CC(/C=C\C(C#N)=C/C)=C/C)OC#N
InChIInChI=1S/C18H20N2O/c1-5-16(9-8-15(4)21-14-20)12-17(6-2)10-11-18(7-3)13-19/h5-11H,4,12H2,1-3H3/b9-8-,11-10-,16-5+,17-6+,18-7+
InChIKeyKDCNAKFHFBGMJV-CRTHEMPGSA-N
MW280.37 g/mol
LogP4.86
Rot. Bonds7

About [(3Z,5Z,7Z,8Z,10E)-10-cyano-5,7-di(ethylidene)dodeca-1,3,8,10-tetraen-2-yl] cyanate

[(3Z,5Z,7Z,8Z,10E)-10-cyano-5,7-di(ethylidene)dodeca-1,3,8,10-tetraen-2-yl] cyanate (PubChem CID 166919749) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is [(3Z,5Z,7Z,8Z,10E)-10-cyano-5,7-di(ethylidene)dodeca-1,3,8,10-tetraen-2-yl] cyanate.

Molecular Properties

Compound Name[(3Z,5Z,7Z,8Z,10E)-10-cyano-5,7-di(ethylidene)dodeca-1,3,8,10-tetraen-2-yl] cyanate
PubChem CID166919749
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name[(3Z,5Z,7Z,8Z,10E)-10-cyano-5,7-di(ethylidene)dodeca-1,3,8,10-tetraen-2-yl] cyanate
SMILESC=C(/C=C\C(=C/C)CC(/C=C\C(C#N)=C/C)=C/C)OC#N
InChIInChI=1S/C18H20N2O/c1-5-16(9-8-15(4)21-14-20)12-17(6-2)10-11-18(7-3)13-19/h5-11H,4,12H2,1-3H3/b9-8-,11-10-,16-5+,17-6+,18-7+
InChIKeyKDCNAKFHFBGMJV-CRTHEMPGSA-N
XLogP4.86
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z,5Z,7Z,8Z,10E)-10-cyano-5,7-di(ethylidene)dodeca-1,3,8,10-tetraen-2-yl] cyanate?
The IUPAC name of [(3Z,5Z,7Z,8Z,10E)-10-cyano-5,7-di(ethylidene)dodeca-1,3,8,10-tetraen-2-yl] cyanate (CID 166919749) is [(3Z,5Z,7Z,8Z,10E)-10-cyano-5,7-di(ethylidene)dodeca-1,3,8,10-tetraen-2-yl] cyanate.
What is the SMILES notation for [(3Z,5Z,7Z,8Z,10E)-10-cyano-5,7-di(ethylidene)dodeca-1,3,8,10-tetraen-2-yl] cyanate?
The canonical SMILES for [(3Z,5Z,7Z,8Z,10E)-10-cyano-5,7-di(ethylidene)dodeca-1,3,8,10-tetraen-2-yl] cyanate is C=C(/C=C\C(=C/C)CC(/C=C\C(C#N)=C/C)=C/C)OC#N.
What is the InChIKey of [(3Z,5Z,7Z,8Z,10E)-10-cyano-5,7-di(ethylidene)dodeca-1,3,8,10-tetraen-2-yl] cyanate?
The InChIKey is KDCNAKFHFBGMJV-CRTHEMPGSA-N. The full InChI is InChI=1S/C18H20N2O/c1-5-16(9-8-15(4)21-14-20)12-17(6-2)10-11-18(7-3)13-19/h5-11H,4,12H2,1-3H3/b9-8-,11-10-,16-5+,17-6+,18-7+.
What are the key properties of [(3Z,5Z,7Z,8Z,10E)-10-cyano-5,7-di(ethylidene)dodeca-1,3,8,10-tetraen-2-yl] cyanate?
[(3Z,5Z,7Z,8Z,10E)-10-cyano-5,7-di(ethylidene)dodeca-1,3,8,10-tetraen-2-yl] cyanate has a molecular weight of 280.37 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5Z,7Z,8Z,10E)-10-cyano-5,7-di(ethylidene)dodeca-1,3,8,10-tetraen-2-yl] cyanate is sourced from PubChem (CID 166919749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).