(3E,5E)-6-isocyanato-2,2-dimethylnona-3,5-diene

C12H19NO — CID 59887975

IUPAC(3E,5E)-6-isocyanato-2,2-dimethylnona-3,5-diene
SMILESCCC/C(=C\C=C\C(C)(C)C)N=C=O
InChIInChI=1S/C12H19NO/c1-5-7-11(13-10-14)8-6-9-12(2,3)4/h6,8-9H,5,7H2,1-4H3/b9-6+,11-8+
InChIKeyHUBBHACFYPGLCC-DNLSTQPZSA-N
MW193.29 g/mol
LogP3.61
Rot. Bonds4

About (3E,5E)-6-isocyanato-2,2-dimethylnona-3,5-diene

(3E,5E)-6-isocyanato-2,2-dimethylnona-3,5-diene (PubChem CID 59887975) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (3E,5E)-6-isocyanato-2,2-dimethylnona-3,5-diene.

Molecular Properties

Compound Name(3E,5E)-6-isocyanato-2,2-dimethylnona-3,5-diene
PubChem CID59887975
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(3E,5E)-6-isocyanato-2,2-dimethylnona-3,5-diene
SMILESCCC/C(=C\C=C\C(C)(C)C)N=C=O
InChIInChI=1S/C12H19NO/c1-5-7-11(13-10-14)8-6-9-12(2,3)4/h6,8-9H,5,7H2,1-4H3/b9-6+,11-8+
InChIKeyHUBBHACFYPGLCC-DNLSTQPZSA-N
XLogP3.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-isocyanato-2,2-dimethylnona-3,5-diene?
The IUPAC name of (3E,5E)-6-isocyanato-2,2-dimethylnona-3,5-diene (CID 59887975) is (3E,5E)-6-isocyanato-2,2-dimethylnona-3,5-diene.
What is the SMILES notation for (3E,5E)-6-isocyanato-2,2-dimethylnona-3,5-diene?
The canonical SMILES for (3E,5E)-6-isocyanato-2,2-dimethylnona-3,5-diene is CCC/C(=C\C=C\C(C)(C)C)N=C=O.
What is the InChIKey of (3E,5E)-6-isocyanato-2,2-dimethylnona-3,5-diene?
The InChIKey is HUBBHACFYPGLCC-DNLSTQPZSA-N. The full InChI is InChI=1S/C12H19NO/c1-5-7-11(13-10-14)8-6-9-12(2,3)4/h6,8-9H,5,7H2,1-4H3/b9-6+,11-8+.
What are the key properties of (3E,5E)-6-isocyanato-2,2-dimethylnona-3,5-diene?
(3E,5E)-6-isocyanato-2,2-dimethylnona-3,5-diene has a molecular weight of 193.29 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-isocyanato-2,2-dimethylnona-3,5-diene is sourced from PubChem (CID 59887975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).