[(2Z,4E)-6,7-dimethylnona-2,4-dien-5-yl] cyanate

C12H19NO — CID 139442716

IUPAC[(2Z,4E)-6,7-dimethylnona-2,4-dien-5-yl] cyanate
SMILESC/C=C\C=C(\OC#N)C(C)C(C)CC
InChIInChI=1S/C12H19NO/c1-5-7-8-12(14-9-13)11(4)10(3)6-2/h5,7-8,10-11H,6H2,1-4H3/b7-5-,12-8+
InChIKeyOTYKZXJOUZLPJL-BAIUDDDUSA-N
MW193.29 g/mol
LogP3.63
Rot. Bonds5

About [(2Z,4E)-6,7-dimethylnona-2,4-dien-5-yl] cyanate

[(2Z,4E)-6,7-dimethylnona-2,4-dien-5-yl] cyanate (PubChem CID 139442716) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is [(2Z,4E)-6,7-dimethylnona-2,4-dien-5-yl] cyanate.

Molecular Properties

Compound Name[(2Z,4E)-6,7-dimethylnona-2,4-dien-5-yl] cyanate
PubChem CID139442716
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name[(2Z,4E)-6,7-dimethylnona-2,4-dien-5-yl] cyanate
SMILESC/C=C\C=C(\OC#N)C(C)C(C)CC
InChIInChI=1S/C12H19NO/c1-5-7-8-12(14-9-13)11(4)10(3)6-2/h5,7-8,10-11H,6H2,1-4H3/b7-5-,12-8+
InChIKeyOTYKZXJOUZLPJL-BAIUDDDUSA-N
XLogP3.63
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.63
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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Related Compounds

(2E,4Z)-2-propan-2-ylhexa-2,4-dienenitrile
CID 147215892
(2Z,4E,6Z)-4-(3-methylpentan-2-yloxy)octa-2,4,6-triene
CID 143462641
ethane;(2Z,4E,6Z)-4-(3-methylpentan-2-yloxy)octa-2,4,6-triene
CID 143462640
(2Z,4E)-2-bromohexa-2,4-dienenitrile
CID 24851488
(Z)-4,5-dimethylhept-2-en-3-ol
CID 5366237
O-[(3Z,5Z)-2-methylhepta-3,5-dien-3-yl]hydroxylamine
CID 146533192
6-ethyl-5,8-dimethylnona-2,4-diene
CID 123215869
ethane;2-methylbutane;(4E)-2-methylhexa-2,4-diene;2-methylpropane;prop-1-ene
CID 153392422
(2Z,4Z)-2-(fluoromethyl)hexa-2,4-dienenitrile
CID 146551316
(2E,4E)-5-ethyl-7-methylocta-2,4-diene
CID 173194163
2-[3-[di(butan-2-yl)amino]prop-2-enylidene]propanedinitrile
CID 54099191
(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile
CID 89217494

Frequently Asked Questions

What is the IUPAC name of [(2Z,4E)-6,7-dimethylnona-2,4-dien-5-yl] cyanate?
The IUPAC name of [(2Z,4E)-6,7-dimethylnona-2,4-dien-5-yl] cyanate (CID 139442716) is [(2Z,4E)-6,7-dimethylnona-2,4-dien-5-yl] cyanate.
What is the SMILES notation for [(2Z,4E)-6,7-dimethylnona-2,4-dien-5-yl] cyanate?
The canonical SMILES for [(2Z,4E)-6,7-dimethylnona-2,4-dien-5-yl] cyanate is C/C=C\C=C(\OC#N)C(C)C(C)CC.
What is the InChIKey of [(2Z,4E)-6,7-dimethylnona-2,4-dien-5-yl] cyanate?
The InChIKey is OTYKZXJOUZLPJL-BAIUDDDUSA-N. The full InChI is InChI=1S/C12H19NO/c1-5-7-8-12(14-9-13)11(4)10(3)6-2/h5,7-8,10-11H,6H2,1-4H3/b7-5-,12-8+.
What are the key properties of [(2Z,4E)-6,7-dimethylnona-2,4-dien-5-yl] cyanate?
[(2Z,4E)-6,7-dimethylnona-2,4-dien-5-yl] cyanate has a molecular weight of 193.29 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E)-6,7-dimethylnona-2,4-dien-5-yl] cyanate is sourced from PubChem (CID 139442716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).