1,3-diethyl-2,4-diisocyanato-1,3-dioctylcyclobutane

C26H46N2O2 — CID 102249704

IUPAC1,3-diethyl-2,4-diisocyanato-1,3-dioctylcyclobutane
SMILESCCCCCCCCC1(CC)C(N=C=O)C(CC)(CCCCCCCC)C1N=C=O
InChIInChI=1S/C26H46N2O2/c1-5-9-11-13-15-17-19-25(7-3)23(27-21-29)26(8-4,24(25)28-22-30)20-18-16-14-12-10-6-2/h23-24H,5-20H2,1-4H3
InChIKeyWCPJXZMMVHIHSO-UHFFFAOYSA-N
MW418.67 g/mol
LogP7.70
Rot. Bonds18

About 1,3-diethyl-2,4-diisocyanato-1,3-dioctylcyclobutane

1,3-diethyl-2,4-diisocyanato-1,3-dioctylcyclobutane (PubChem CID 102249704) has the molecular formula C26H46N2O2 and a molecular weight of 418.67 g/mol. Its IUPAC name is 1,3-diethyl-2,4-diisocyanato-1,3-dioctylcyclobutane.

Molecular Properties

Compound Name1,3-diethyl-2,4-diisocyanato-1,3-dioctylcyclobutane
PubChem CID102249704
Molecular FormulaC26H46N2O2
Molecular Weight418.67 g/mol
Exact Mass418.36
IUPAC Name1,3-diethyl-2,4-diisocyanato-1,3-dioctylcyclobutane
SMILESCCCCCCCCC1(CC)C(N=C=O)C(CC)(CCCCCCCC)C1N=C=O
InChIInChI=1S/C26H46N2O2/c1-5-9-11-13-15-17-19-25(7-3)23(27-21-29)26(8-4,24(25)28-22-30)20-18-16-14-12-10-6-2/h23-24H,5-20H2,1-4H3
InChIKeyWCPJXZMMVHIHSO-UHFFFAOYSA-N
XLogP7.70
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 57.70
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 1,3-diethyl-2,4-diisocyanato-1,3-dioctylcyclobutane?
The IUPAC name of 1,3-diethyl-2,4-diisocyanato-1,3-dioctylcyclobutane (CID 102249704) is 1,3-diethyl-2,4-diisocyanato-1,3-dioctylcyclobutane.
What is the SMILES notation for 1,3-diethyl-2,4-diisocyanato-1,3-dioctylcyclobutane?
The canonical SMILES for 1,3-diethyl-2,4-diisocyanato-1,3-dioctylcyclobutane is CCCCCCCCC1(CC)C(N=C=O)C(CC)(CCCCCCCC)C1N=C=O.
What is the InChIKey of 1,3-diethyl-2,4-diisocyanato-1,3-dioctylcyclobutane?
The InChIKey is WCPJXZMMVHIHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O2/c1-5-9-11-13-15-17-19-25(7-3)23(27-21-29)26(8-4,24(25)28-22-30)20-18-16-14-12-10-6-2/h23-24H,5-20H2,1-4H3.
What are the key properties of 1,3-diethyl-2,4-diisocyanato-1,3-dioctylcyclobutane?
1,3-diethyl-2,4-diisocyanato-1,3-dioctylcyclobutane has a molecular weight of 418.67 g/mol, XLogP of 7.70, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2,4-diisocyanato-1,3-dioctylcyclobutane is sourced from PubChem (CID 102249704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).