3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane

C21H38N2O2 — CID 20528071

IUPAC3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane
SMILESCC(C)(C)C(CC(N=C=O)(C(C)(C)C)C(C)(C)C)(N=C=O)C(C)(C)C
InChIInChI=1S/C21H38N2O2/c1-16(2,3)20(22-14-24,17(4,5)6)13-21(23-15-25,18(7,8)9)19(10,11)12/h13H2,1-12H3
InChIKeyBPVRJPPHRZJLEJ-UHFFFAOYSA-N
MW350.55 g/mol
LogP5.71
Rot. Bonds4

About 3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane

3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane (PubChem CID 20528071) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane.

Molecular Properties

Compound Name3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane
PubChem CID20528071
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Name3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane
SMILESCC(C)(C)C(CC(N=C=O)(C(C)(C)C)C(C)(C)C)(N=C=O)C(C)(C)C
InChIInChI=1S/C21H38N2O2/c1-16(2,3)20(22-14-24,17(4,5)6)13-21(23-15-25,18(7,8)9)19(10,11)12/h13H2,1-12H3
InChIKeyBPVRJPPHRZJLEJ-UHFFFAOYSA-N
XLogP5.71
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane?
The IUPAC name of 3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane (CID 20528071) is 3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane.
What is the SMILES notation for 3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane?
The canonical SMILES for 3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane is CC(C)(C)C(CC(N=C=O)(C(C)(C)C)C(C)(C)C)(N=C=O)C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane?
The InChIKey is BPVRJPPHRZJLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2/c1-16(2,3)20(22-14-24,17(4,5)6)13-21(23-15-25,18(7,8)9)19(10,11)12/h13H2,1-12H3.
What are the key properties of 3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane?
3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane has a molecular weight of 350.55 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane is sourced from PubChem (CID 20528071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).