1,12-diisocyanatododec-1-ene

C14H22N2O2 — CID 54318592

IUPAC1,12-diisocyanatododec-1-ene
SMILESO=C=NC=CCCCCCCCCCCN=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
InChIKeySPZOYFCGXSCEOD-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.68
Rot. Bonds12

About 1,12-diisocyanatododec-1-ene

1,12-diisocyanatododec-1-ene (PubChem CID 54318592) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1,12-diisocyanatododec-1-ene.

Molecular Properties

Compound Name1,12-diisocyanatododec-1-ene
PubChem CID54318592
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1,12-diisocyanatododec-1-ene
SMILESO=C=NC=CCCCCCCCCCCN=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
InChIKeySPZOYFCGXSCEOD-UHFFFAOYSA-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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Related Compounds

10-Isocyanatodec-1-ene
CID 15675480
Decenyl isocyanate
CID 23330938
(E)-1,12-diisocyanatododec-1-ene
CID 18546578
(E)-1-isocyanatotetradec-1-ene
CID 21426873
(E)-1-isocyanatododec-1-ene
CID 21426875
(Z)-1,2-diisocyanatooctadec-1-ene
CID 21496640
(E)-1-isocyanatohexadec-1-ene
CID 22766822
1,6-Diisocyanatohex-1-ene
CID 53740116
1-Isocyanatodec-1-ene
CID 53907034
1-Isocyanatotetradec-1-ene
CID 54148146
1-Isocyanatododec-1-ene
CID 54166674
1,2-Diisocyanatooctadec-1-ene
CID 54288316

Frequently Asked Questions

What is the IUPAC name of 1,12-diisocyanatododec-1-ene?
The IUPAC name of 1,12-diisocyanatododec-1-ene (CID 54318592) is 1,12-diisocyanatododec-1-ene.
What is the SMILES notation for 1,12-diisocyanatododec-1-ene?
The canonical SMILES for 1,12-diisocyanatododec-1-ene is O=C=NC=CCCCCCCCCCCN=C=O.
What is the InChIKey of 1,12-diisocyanatododec-1-ene?
The InChIKey is SPZOYFCGXSCEOD-UHFFFAOYSA-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.
What are the key properties of 1,12-diisocyanatododec-1-ene?
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 1,12-diisocyanatododec-1-ene is sourced from PubChem (CID 54318592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).