1,6-diisocyanatohexane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

C41H72N4O13 — CID 170852953

IUPAC1,6-diisocyanatohexane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
SMILESCCC(CO)(CO)CO.O=C(O)CCCCC(=O)O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.O=C=NCCCCCCN=C=O.OCCCCCCO
InChIInChI=1S/C15H22N2O2.C8H12N2O2.C6H10O4.C6H14O3.C6H14O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;11-7-9-5-3-1-2-4-6-10-8-12;7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9;7-5-3-1-2-4-6-8/h12-15H,1-9H2;1-6H2;1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3;7-8H,1-6H2
InChIKeyNQITZYOJXJOGTR-UHFFFAOYSA-N
MW829.04 g/mol
LogP4.99
Rot. Bonds25

About 1,6-diisocyanatohexane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

1,6-diisocyanatohexane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane (PubChem CID 170852953) has the molecular formula C41H72N4O13 and a molecular weight of 829.04 g/mol. Its IUPAC name is 1,6-diisocyanatohexane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane.

Molecular Properties

Compound Name1,6-diisocyanatohexane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
PubChem CID170852953
Molecular FormulaC41H72N4O13
Molecular Weight829.04 g/mol
Exact Mass828.51
IUPAC Name1,6-diisocyanatohexane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
SMILESCCC(CO)(CO)CO.O=C(O)CCCCC(=O)O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.O=C=NCCCCCCN=C=O.OCCCCCCO
InChIInChI=1S/C15H22N2O2.C8H12N2O2.C6H10O4.C6H14O3.C6H14O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;11-7-9-5-3-1-2-4-6-10-8-12;7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9;7-5-3-1-2-4-6-8/h12-15H,1-9H2;1-6H2;1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3;7-8H,1-6H2
InChIKeyNQITZYOJXJOGTR-UHFFFAOYSA-N
XLogP4.99
TPSA293.47 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.04
LogP ≤ 54.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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'}

Analyze 1,6-diisocyanatohexane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane with MolForge

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Related Compounds

butane-1,4-diol;1,6-diisocyanatohexane;dimethyl carbonate;2,2-dimethylpropane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;N-ethyl-N-propan-2-ylpropan-2-amine;hexanedioic acid;hexane-1,6-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 170852921
1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane
CID 174832166
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid
CID 158561574
19-isocyanatononadecanoic acid
CID 87686800
docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid
CID 159164096
tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
CID 162110945
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid
CID 18692882
13-isocyanatotridecan-1-ol
CID 87683685
14-isocyanatotetradecan-1-ol
CID 87683620
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid
CID 87402381
dimethyl carbonate;2,2-dimethylpropane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;hexane-1,6-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;oxepan-2-one
CID 170852969
10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid
CID 22606693

Frequently Asked Questions

What is the IUPAC name of 1,6-diisocyanatohexane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The IUPAC name of 1,6-diisocyanatohexane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane (CID 170852953) is 1,6-diisocyanatohexane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane.
What is the SMILES notation for 1,6-diisocyanatohexane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The canonical SMILES for 1,6-diisocyanatohexane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane is CCC(CO)(CO)CO.O=C(O)CCCCC(=O)O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.O=C=NCCCCCCN=C=O.OCCCCCCO.
What is the InChIKey of 1,6-diisocyanatohexane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The InChIKey is NQITZYOJXJOGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C8H12N2O2.C6H10O4.C6H14O3.C6H14O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;11-7-9-5-3-1-2-4-6-10-8-12;7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9;7-5-3-1-2-4-6-8/h12-15H,1-9H2;1-6H2;1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3;7-8H,1-6H2.
What are the key properties of 1,6-diisocyanatohexane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
1,6-diisocyanatohexane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane has a molecular weight of 829.04 g/mol, XLogP of 4.99, 25 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diisocyanatohexane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane is sourced from PubChem (CID 170852953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).