cyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane

C20H28N4O4 — CID 87845812

IUPACcyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane
SMILESC1CCCCC1.O=C=NCC1(CN=C=O)CCCC(CN=C=O)(CN=C=O)C1
InChIInChI=1S/C14H16N4O4.C6H12/c19-9-15-5-13(6-16-10-20)2-1-3-14(4-13,7-17-11-21)8-18-12-22;1-2-4-6-5-3-1/h1-8H2;1-6H2
InChIKeyBUXVHTCVVIATRJ-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.22
Rot. Bonds8

About cyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane

cyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane (PubChem CID 87845812) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is cyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane.

Molecular Properties

Compound Namecyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane
PubChem CID87845812
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Namecyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane
SMILESC1CCCCC1.O=C=NCC1(CN=C=O)CCCC(CN=C=O)(CN=C=O)C1
InChIInChI=1S/C14H16N4O4.C6H12/c19-9-15-5-13(6-16-10-20)2-1-3-14(4-13,7-17-11-21)8-18-12-22;1-2-4-6-5-3-1/h1-8H2;1-6H2
InChIKeyBUXVHTCVVIATRJ-UHFFFAOYSA-N
XLogP3.22
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 cyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane?
The IUPAC name of cyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane (CID 87845812) is cyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane.
What is the SMILES notation for cyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane?
The canonical SMILES for cyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane is C1CCCCC1.O=C=NCC1(CN=C=O)CCCC(CN=C=O)(CN=C=O)C1.
What is the InChIKey of cyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane?
The InChIKey is BUXVHTCVVIATRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4.C6H12/c19-9-15-5-13(6-16-10-20)2-1-3-14(4-13,7-17-11-21)8-18-12-22;1-2-4-6-5-3-1/h1-8H2;1-6H2.
What are the key properties of cyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane?
cyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane has a molecular weight of 388.47 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane is sourced from PubChem (CID 87845812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).