(2Z,4E)-4-isocyanato-7,9-dimethyldeca-2,4-diene

C13H21NO — CID 89387099

IUPAC(2Z,4E)-4-isocyanato-7,9-dimethyldeca-2,4-diene
SMILESC/C=C\C(=C/CC(C)CC(C)C)N=C=O
InChIInChI=1S/C13H21NO/c1-5-6-13(14-10-15)8-7-12(4)9-11(2)3/h5-6,8,11-12H,7,9H2,1-4H3/b6-5-,13-8+
InChIKeyHARLXAMAYQUADP-AVHOOITRSA-N
MW207.32 g/mol
LogP3.85
Rot. Bonds6

About (2Z,4E)-4-isocyanato-7,9-dimethyldeca-2,4-diene

(2Z,4E)-4-isocyanato-7,9-dimethyldeca-2,4-diene (PubChem CID 89387099) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (2Z,4E)-4-isocyanato-7,9-dimethyldeca-2,4-diene.

Molecular Properties

Compound Name(2Z,4E)-4-isocyanato-7,9-dimethyldeca-2,4-diene
PubChem CID89387099
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(2Z,4E)-4-isocyanato-7,9-dimethyldeca-2,4-diene
SMILESC/C=C\C(=C/CC(C)CC(C)C)N=C=O
InChIInChI=1S/C13H21NO/c1-5-6-13(14-10-15)8-7-12(4)9-11(2)3/h5-6,8,11-12H,7,9H2,1-4H3/b6-5-,13-8+
InChIKeyHARLXAMAYQUADP-AVHOOITRSA-N
XLogP3.85
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.85
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 (2Z,4E)-4-isocyanato-7,9-dimethyldeca-2,4-diene?
The IUPAC name of (2Z,4E)-4-isocyanato-7,9-dimethyldeca-2,4-diene (CID 89387099) is (2Z,4E)-4-isocyanato-7,9-dimethyldeca-2,4-diene.
What is the SMILES notation for (2Z,4E)-4-isocyanato-7,9-dimethyldeca-2,4-diene?
The canonical SMILES for (2Z,4E)-4-isocyanato-7,9-dimethyldeca-2,4-diene is C/C=C\C(=C/CC(C)CC(C)C)N=C=O.
What is the InChIKey of (2Z,4E)-4-isocyanato-7,9-dimethyldeca-2,4-diene?
The InChIKey is HARLXAMAYQUADP-AVHOOITRSA-N. The full InChI is InChI=1S/C13H21NO/c1-5-6-13(14-10-15)8-7-12(4)9-11(2)3/h5-6,8,11-12H,7,9H2,1-4H3/b6-5-,13-8+.
What are the key properties of (2Z,4E)-4-isocyanato-7,9-dimethyldeca-2,4-diene?
(2Z,4E)-4-isocyanato-7,9-dimethyldeca-2,4-diene has a molecular weight of 207.32 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-isocyanato-7,9-dimethyldeca-2,4-diene is sourced from PubChem (CID 89387099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).