1,1-diisocyanato-2,4,4-trimethylhexane-1,6-diol

C11H18N2O4 — CID 140977146

IUPAC1,1-diisocyanato-2,4,4-trimethylhexane-1,6-diol
SMILESCC(CC(C)(C)CCO)C(O)(N=C=O)N=C=O
InChIInChI=1S/C11H18N2O4/c1-9(6-10(2,3)4-5-14)11(17,12-7-15)13-8-16/h9,14,17H,4-6H2,1-3H3
InChIKeySNHGFJUABYRBTK-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.74
Rot. Bonds7

About 1,1-diisocyanato-2,4,4-trimethylhexane-1,6-diol

1,1-diisocyanato-2,4,4-trimethylhexane-1,6-diol (PubChem CID 140977146) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1,1-diisocyanato-2,4,4-trimethylhexane-1,6-diol.

Molecular Properties

Compound Name1,1-diisocyanato-2,4,4-trimethylhexane-1,6-diol
PubChem CID140977146
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name1,1-diisocyanato-2,4,4-trimethylhexane-1,6-diol
SMILESCC(CC(C)(C)CCO)C(O)(N=C=O)N=C=O
InChIInChI=1S/C11H18N2O4/c1-9(6-10(2,3)4-5-14)11(17,12-7-15)13-8-16/h9,14,17H,4-6H2,1-3H3
InChIKeySNHGFJUABYRBTK-UHFFFAOYSA-N
XLogP0.74
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1,1-diisocyanato-2,4,4-trimethylhexane-1,6-diol?
The IUPAC name of 1,1-diisocyanato-2,4,4-trimethylhexane-1,6-diol (CID 140977146) is 1,1-diisocyanato-2,4,4-trimethylhexane-1,6-diol.
What is the SMILES notation for 1,1-diisocyanato-2,4,4-trimethylhexane-1,6-diol?
The canonical SMILES for 1,1-diisocyanato-2,4,4-trimethylhexane-1,6-diol is CC(CC(C)(C)CCO)C(O)(N=C=O)N=C=O.
What is the InChIKey of 1,1-diisocyanato-2,4,4-trimethylhexane-1,6-diol?
The InChIKey is SNHGFJUABYRBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-9(6-10(2,3)4-5-14)11(17,12-7-15)13-8-16/h9,14,17H,4-6H2,1-3H3.
What are the key properties of 1,1-diisocyanato-2,4,4-trimethylhexane-1,6-diol?
1,1-diisocyanato-2,4,4-trimethylhexane-1,6-diol has a molecular weight of 242.27 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diisocyanato-2,4,4-trimethylhexane-1,6-diol is sourced from PubChem (CID 140977146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).