[(3Z,7Z)-10-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl] cyanate

C16H19NO — CID 166529302

IUPAC[(3Z,7Z)-10-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl] cyanate
SMILESC=C(/C=C\C(=C)C(=C)/C=C\C(=C)C(C)C)OC#N
InChIInChI=1S/C16H19NO/c1-12(2)13(3)7-8-14(4)15(5)9-10-16(6)18-11-17/h7-10,12H,3-6H2,1-2H3/b8-7-,10-9-
InChIKeyRXGZMAWIBZZUDH-QRLRYFCNSA-N
MW241.33 g/mol
LogP4.43
Rot. Bonds7

About [(3Z,7Z)-10-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl] cyanate

[(3Z,7Z)-10-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl] cyanate (PubChem CID 166529302) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is [(3Z,7Z)-10-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl] cyanate.

Molecular Properties

Compound Name[(3Z,7Z)-10-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl] cyanate
PubChem CID166529302
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name[(3Z,7Z)-10-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl] cyanate
SMILESC=C(/C=C\C(=C)C(=C)/C=C\C(=C)C(C)C)OC#N
InChIInChI=1S/C16H19NO/c1-12(2)13(3)7-8-14(4)15(5)9-10-16(6)18-11-17/h7-10,12H,3-6H2,1-2H3/b8-7-,10-9-
InChIKeyRXGZMAWIBZZUDH-QRLRYFCNSA-N
XLogP4.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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,7Z)-10-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl] cyanate?
The IUPAC name of [(3Z,7Z)-10-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl] cyanate (CID 166529302) is [(3Z,7Z)-10-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl] cyanate.
What is the SMILES notation for [(3Z,7Z)-10-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl] cyanate?
The canonical SMILES for [(3Z,7Z)-10-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl] cyanate is C=C(/C=C\C(=C)C(=C)/C=C\C(=C)C(C)C)OC#N.
What is the InChIKey of [(3Z,7Z)-10-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl] cyanate?
The InChIKey is RXGZMAWIBZZUDH-QRLRYFCNSA-N. The full InChI is InChI=1S/C16H19NO/c1-12(2)13(3)7-8-14(4)15(5)9-10-16(6)18-11-17/h7-10,12H,3-6H2,1-2H3/b8-7-,10-9-.
What are the key properties of [(3Z,7Z)-10-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl] cyanate?
[(3Z,7Z)-10-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl] cyanate has a molecular weight of 241.33 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,7Z)-10-methyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl] cyanate is sourced from PubChem (CID 166529302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).