(E)-1,12-diisocyanatododec-1-ene

C14H22N2O2 — CID 18546578

IUPAC(E)-1,12-diisocyanatododec-1-ene
SMILESO=C=N/C=C/CCCCCCCCCCN=C=O
InChIInChI=1S/C14H22N2O2/c17-13-15-11-9-7-5-3-1-2-4-6-8-10-12-16-14-18/h9,11H,1-8,10,12H2/b11-9+
InChIKeySPZOYFCGXSCEOD-PKNBQFBNSA-N
MW250.34 g/mol
LogP3.68
Rot. Bonds12

About (E)-1,12-diisocyanatododec-1-ene

(E)-1,12-diisocyanatododec-1-ene (PubChem CID 18546578) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (E)-1,12-diisocyanatododec-1-ene.

Molecular Properties

Compound Name(E)-1,12-diisocyanatododec-1-ene
PubChem CID18546578
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(E)-1,12-diisocyanatododec-1-ene
SMILESO=C=N/C=C/CCCCCCCCCCN=C=O
InChIInChI=1S/C14H22N2O2/c17-13-15-11-9-7-5-3-1-2-4-6-8-10-12-16-14-18/h9,11H,1-8,10,12H2/b11-9+
InChIKeySPZOYFCGXSCEOD-PKNBQFBNSA-N
XLogP3.68
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1,12-diisocyanatododec-1-ene?
The IUPAC name of (E)-1,12-diisocyanatododec-1-ene (CID 18546578) is (E)-1,12-diisocyanatododec-1-ene.
What is the SMILES notation for (E)-1,12-diisocyanatododec-1-ene?
The canonical SMILES for (E)-1,12-diisocyanatododec-1-ene is O=C=N/C=C/CCCCCCCCCCN=C=O.
What is the InChIKey of (E)-1,12-diisocyanatododec-1-ene?
The InChIKey is SPZOYFCGXSCEOD-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H22N2O2/c17-13-15-11-9-7-5-3-1-2-4-6-8-10-12-16-14-18/h9,11H,1-8,10,12H2/b11-9+.
What are the key properties of (E)-1,12-diisocyanatododec-1-ene?
(E)-1,12-diisocyanatododec-1-ene has a molecular weight of 250.34 g/mol, XLogP of 3.68, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,12-diisocyanatododec-1-ene is sourced from PubChem (CID 18546578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).