1,8-diisocyanato-2,4-dimethyloctane

C12H20N2O2 — CID 22182940

IUPAC1,8-diisocyanato-2,4-dimethyloctane
SMILESCC(CCCCN=C=O)CC(C)CN=C=O
InChIInChI=1S/C12H20N2O2/c1-11(5-3-4-6-13-9-15)7-12(2)8-14-10-16/h11-12H,3-8H2,1-2H3
InChIKeyULJDCHKHOJHGBW-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.49
Rot. Bonds9

About 1,8-diisocyanato-2,4-dimethyloctane

1,8-diisocyanato-2,4-dimethyloctane (PubChem CID 22182940) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1,8-diisocyanato-2,4-dimethyloctane.

Molecular Properties

Compound Name1,8-diisocyanato-2,4-dimethyloctane
PubChem CID22182940
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1,8-diisocyanato-2,4-dimethyloctane
SMILESCC(CCCCN=C=O)CC(C)CN=C=O
InChIInChI=1S/C12H20N2O2/c1-11(5-3-4-6-13-9-15)7-12(2)8-14-10-16/h11-12H,3-8H2,1-2H3
InChIKeyULJDCHKHOJHGBW-UHFFFAOYSA-N
XLogP2.49
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.49
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 1,8-diisocyanato-2,4-dimethyloctane?
The IUPAC name of 1,8-diisocyanato-2,4-dimethyloctane (CID 22182940) is 1,8-diisocyanato-2,4-dimethyloctane.
What is the SMILES notation for 1,8-diisocyanato-2,4-dimethyloctane?
The canonical SMILES for 1,8-diisocyanato-2,4-dimethyloctane is CC(CCCCN=C=O)CC(C)CN=C=O.
What is the InChIKey of 1,8-diisocyanato-2,4-dimethyloctane?
The InChIKey is ULJDCHKHOJHGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-11(5-3-4-6-13-9-15)7-12(2)8-14-10-16/h11-12H,3-8H2,1-2H3.
What are the key properties of 1,8-diisocyanato-2,4-dimethyloctane?
1,8-diisocyanato-2,4-dimethyloctane has a molecular weight of 224.30 g/mol, XLogP of 2.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diisocyanato-2,4-dimethyloctane is sourced from PubChem (CID 22182940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).