2,2,11,11-tetraisocyanato-3,10-dimethyldodecane-1,1,1,12,12,12-hexol

C18H26N4O10 — CID 141233666

IUPAC2,2,11,11-tetraisocyanato-3,10-dimethyldodecane-1,1,1,12,12,12-hexol
SMILESCC(CCCCCCC(C)C(N=C=O)(N=C=O)C(O)(O)O)C(N=C=O)(N=C=O)C(O)(O)O
InChIInChI=1S/C18H26N4O10/c1-13(15(19-9-23,20-10-24)17(27,28)29)7-5-3-4-6-8-14(2)16(21-11-25,22-12-26)18(30,31)32/h13-14,27-32H,3-8H2,1-2H3
InChIKeyCBEZWIYYMOGTFG-UHFFFAOYSA-N
MW458.42 g/mol
LogP-1.40
Rot. Bonds15

About 2,2,11,11-tetraisocyanato-3,10-dimethyldodecane-1,1,1,12,12,12-hexol

2,2,11,11-tetraisocyanato-3,10-dimethyldodecane-1,1,1,12,12,12-hexol (PubChem CID 141233666) has the molecular formula C18H26N4O10 and a molecular weight of 458.42 g/mol. Its IUPAC name is 2,2,11,11-tetraisocyanato-3,10-dimethyldodecane-1,1,1,12,12,12-hexol.

Molecular Properties

Compound Name2,2,11,11-tetraisocyanato-3,10-dimethyldodecane-1,1,1,12,12,12-hexol
PubChem CID141233666
Molecular FormulaC18H26N4O10
Molecular Weight458.42 g/mol
Exact Mass458.16
IUPAC Name2,2,11,11-tetraisocyanato-3,10-dimethyldodecane-1,1,1,12,12,12-hexol
SMILESCC(CCCCCCC(C)C(N=C=O)(N=C=O)C(O)(O)O)C(N=C=O)(N=C=O)C(O)(O)O
InChIInChI=1S/C18H26N4O10/c1-13(15(19-9-23,20-10-24)17(27,28)29)7-5-3-4-6-8-14(2)16(21-11-25,22-12-26)18(30,31)32/h13-14,27-32H,3-8H2,1-2H3
InChIKeyCBEZWIYYMOGTFG-UHFFFAOYSA-N
XLogP-1.40
TPSA239.10 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500458.42
LogP ≤ 5-1.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2,2,11,11-tetraisocyanato-3,10-dimethyldodecane-1,1,1,12,12,12-hexol with MolForge

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Related Compounds

1,8-diisocyanato-7,8-dimethylnonane
CID 89251457
1,6-diisocyanato-5,6-dimethylheptane
CID 3033881
(5R)-1,6-diisocyanato-5,6-dimethylheptane
CID 98466871
3-hydroxy-3,4,4,5-tetramethyldec-1-en-1-one
CID 54156858
2,9-diisocyanato-2-methyldecane
CID 89251458
1,6-diisocyanato-5,6-dimethylheptane;ethyl carbamate
CID 160652250
2,3-dimethyltridecane-2-thiol
CID 175066611
1,1-diisocyanato-2,4,4-trimethylhexane-1,6-diol
CID 140977146
1,1-difluoro-1-isocyanato-4-methylpentane
CID 105432009
4-methyldodecane-3,3-diol
CID 152575890
3-ethyl-4-methyldodecan-3-ol
CID 173066950
1-isocyanato-23-methyltetracosane
CID 140840712

Frequently Asked Questions

What is the IUPAC name of 2,2,11,11-tetraisocyanato-3,10-dimethyldodecane-1,1,1,12,12,12-hexol?
The IUPAC name of 2,2,11,11-tetraisocyanato-3,10-dimethyldodecane-1,1,1,12,12,12-hexol (CID 141233666) is 2,2,11,11-tetraisocyanato-3,10-dimethyldodecane-1,1,1,12,12,12-hexol.
What is the SMILES notation for 2,2,11,11-tetraisocyanato-3,10-dimethyldodecane-1,1,1,12,12,12-hexol?
The canonical SMILES for 2,2,11,11-tetraisocyanato-3,10-dimethyldodecane-1,1,1,12,12,12-hexol is CC(CCCCCCC(C)C(N=C=O)(N=C=O)C(O)(O)O)C(N=C=O)(N=C=O)C(O)(O)O.
What is the InChIKey of 2,2,11,11-tetraisocyanato-3,10-dimethyldodecane-1,1,1,12,12,12-hexol?
The InChIKey is CBEZWIYYMOGTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O10/c1-13(15(19-9-23,20-10-24)17(27,28)29)7-5-3-4-6-8-14(2)16(21-11-25,22-12-26)18(30,31)32/h13-14,27-32H,3-8H2,1-2H3.
What are the key properties of 2,2,11,11-tetraisocyanato-3,10-dimethyldodecane-1,1,1,12,12,12-hexol?
2,2,11,11-tetraisocyanato-3,10-dimethyldodecane-1,1,1,12,12,12-hexol has a molecular weight of 458.42 g/mol, XLogP of -1.40, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,11,11-tetraisocyanato-3,10-dimethyldodecane-1,1,1,12,12,12-hexol is sourced from PubChem (CID 141233666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).