1,4,5,7-tetraisocyanato-6,8,9,10,10-pentamethylundecane

C20H30N4O4 — CID 175031449

IUPAC1,4,5,7-tetraisocyanato-6,8,9,10,10-pentamethylundecane
SMILESCC(C(N=C=O)C(CCCN=C=O)N=C=O)C(N=C=O)C(C)C(C)C(C)(C)C
InChIInChI=1S/C20H30N4O4/c1-14(16(3)20(4,5)6)18(23-12-27)15(2)19(24-13-28)17(22-11-26)8-7-9-21-10-25/h14-19H,7-9H2,1-6H3
InChIKeySKXLJFUSVCAIKO-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.17
Rot. Bonds12

About 1,4,5,7-tetraisocyanato-6,8,9,10,10-pentamethylundecane

1,4,5,7-tetraisocyanato-6,8,9,10,10-pentamethylundecane (PubChem CID 175031449) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1,4,5,7-tetraisocyanato-6,8,9,10,10-pentamethylundecane.

Molecular Properties

Compound Name1,4,5,7-tetraisocyanato-6,8,9,10,10-pentamethylundecane
PubChem CID175031449
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC Name1,4,5,7-tetraisocyanato-6,8,9,10,10-pentamethylundecane
SMILESCC(C(N=C=O)C(CCCN=C=O)N=C=O)C(N=C=O)C(C)C(C)C(C)(C)C
InChIInChI=1S/C20H30N4O4/c1-14(16(3)20(4,5)6)18(23-12-27)15(2)19(24-13-28)17(22-11-26)8-7-9-21-10-25/h14-19H,7-9H2,1-6H3
InChIKeySKXLJFUSVCAIKO-UHFFFAOYSA-N
XLogP3.17
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1,4,5,7-tetraisocyanato-6,8,9,10,10-pentamethylundecane?
The IUPAC name of 1,4,5,7-tetraisocyanato-6,8,9,10,10-pentamethylundecane (CID 175031449) is 1,4,5,7-tetraisocyanato-6,8,9,10,10-pentamethylundecane.
What is the SMILES notation for 1,4,5,7-tetraisocyanato-6,8,9,10,10-pentamethylundecane?
The canonical SMILES for 1,4,5,7-tetraisocyanato-6,8,9,10,10-pentamethylundecane is CC(C(N=C=O)C(CCCN=C=O)N=C=O)C(N=C=O)C(C)C(C)C(C)(C)C.
What is the InChIKey of 1,4,5,7-tetraisocyanato-6,8,9,10,10-pentamethylundecane?
The InChIKey is SKXLJFUSVCAIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-14(16(3)20(4,5)6)18(23-12-27)15(2)19(24-13-28)17(22-11-26)8-7-9-21-10-25/h14-19H,7-9H2,1-6H3.
What are the key properties of 1,4,5,7-tetraisocyanato-6,8,9,10,10-pentamethylundecane?
1,4,5,7-tetraisocyanato-6,8,9,10,10-pentamethylundecane has a molecular weight of 390.48 g/mol, XLogP of 3.17, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,7-tetraisocyanato-6,8,9,10,10-pentamethylundecane is sourced from PubChem (CID 175031449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).