5,6-diethyl-1,6-diisocyanatooctane

C14H24N2O2 — CID 23454384

IUPAC5,6-diethyl-1,6-diisocyanatooctane
SMILESCCC(CCCCN=C=O)C(CC)(CC)N=C=O
InChIInChI=1S/C14H24N2O2/c1-4-13(9-7-8-10-15-11-17)14(5-2,6-3)16-12-18/h13H,4-10H2,1-3H3
InChIKeyDKBFTLGGSGOPAC-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.41
Rot. Bonds10

About 5,6-diethyl-1,6-diisocyanatooctane

5,6-diethyl-1,6-diisocyanatooctane (PubChem CID 23454384) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 5,6-diethyl-1,6-diisocyanatooctane.

Molecular Properties

Compound Name5,6-diethyl-1,6-diisocyanatooctane
PubChem CID23454384
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name5,6-diethyl-1,6-diisocyanatooctane
SMILESCCC(CCCCN=C=O)C(CC)(CC)N=C=O
InChIInChI=1S/C14H24N2O2/c1-4-13(9-7-8-10-15-11-17)14(5-2,6-3)16-12-18/h13H,4-10H2,1-3H3
InChIKeyDKBFTLGGSGOPAC-UHFFFAOYSA-N
XLogP3.41
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.41
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

1,6-diisocyanato-5,6-dimethylheptane
CID 3033881
(5R)-1,6-diisocyanato-5,6-dimethylheptane
CID 98466871
2,2,6-triisocyanato-3-propylhexanoic acid
CID 87730904
1,8-diisocyanato-7,8-dimethylnonane
CID 89251457
1-isocyanato-23-methyltetracosane
CID 140840712
10-ethyl-1,20-diisocyanato-11-propylicosane
CID 57192790
7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane
CID 150454558
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
5-butyl-1,5-diisocyanatononane
CID 87324424
1-isocyanatodotriacontane
CID 87857577

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-1,6-diisocyanatooctane?
The IUPAC name of 5,6-diethyl-1,6-diisocyanatooctane (CID 23454384) is 5,6-diethyl-1,6-diisocyanatooctane.
What is the SMILES notation for 5,6-diethyl-1,6-diisocyanatooctane?
The canonical SMILES for 5,6-diethyl-1,6-diisocyanatooctane is CCC(CCCCN=C=O)C(CC)(CC)N=C=O.
What is the InChIKey of 5,6-diethyl-1,6-diisocyanatooctane?
The InChIKey is DKBFTLGGSGOPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-4-13(9-7-8-10-15-11-17)14(5-2,6-3)16-12-18/h13H,4-10H2,1-3H3.
What are the key properties of 5,6-diethyl-1,6-diisocyanatooctane?
5,6-diethyl-1,6-diisocyanatooctane has a molecular weight of 252.36 g/mol, XLogP of 3.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-1,6-diisocyanatooctane is sourced from PubChem (CID 23454384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).