1,10-diisocyanatodec-1-ene

C12H18N2O2 — CID 57238928

IUPAC1,10-diisocyanatodec-1-ene
SMILESO=C=NC=CCCCCCCCCN=C=O
InChIInChI=1S/C12H18N2O2/c15-11-13-9-7-5-3-1-2-4-6-8-10-14-12-16/h7,9H,1-6,8,10H2
InChIKeyTYFVFNOBGQRGCU-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.90
Rot. Bonds10

About 1,10-diisocyanatodec-1-ene

1,10-diisocyanatodec-1-ene (PubChem CID 57238928) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1,10-diisocyanatodec-1-ene.

Molecular Properties

Compound Name1,10-diisocyanatodec-1-ene
PubChem CID57238928
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1,10-diisocyanatodec-1-ene
SMILESO=C=NC=CCCCCCCCCN=C=O
InChIInChI=1S/C12H18N2O2/c15-11-13-9-7-5-3-1-2-4-6-8-10-14-12-16/h7,9H,1-6,8,10H2
InChIKeyTYFVFNOBGQRGCU-UHFFFAOYSA-N
XLogP2.90
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.90
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 1,10-diisocyanatodec-1-ene?
The IUPAC name of 1,10-diisocyanatodec-1-ene (CID 57238928) is 1,10-diisocyanatodec-1-ene.
What is the SMILES notation for 1,10-diisocyanatodec-1-ene?
The canonical SMILES for 1,10-diisocyanatodec-1-ene is O=C=NC=CCCCCCCCCN=C=O.
What is the InChIKey of 1,10-diisocyanatodec-1-ene?
The InChIKey is TYFVFNOBGQRGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c15-11-13-9-7-5-3-1-2-4-6-8-10-14-12-16/h7,9H,1-6,8,10H2.
What are the key properties of 1,10-diisocyanatodec-1-ene?
1,10-diisocyanatodec-1-ene has a molecular weight of 222.29 g/mol, XLogP of 2.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-diisocyanatodec-1-ene is sourced from PubChem (CID 57238928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).