hexanedioic acid;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

C25H42N2O9 — CID 6455629

IUPAChexanedioic acid;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
SMILESO=C(O)CCCCC(=O)O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCOCCO
InChIInChI=1S/C15H22N2O2.C6H10O4.C4H10O3/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-5(8)3-1-2-4-6(9)10;5-1-3-7-4-2-6/h12-15H,1-9H2;1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2
InChIKeyUETVIZDXISKUAA-UHFFFAOYSA-N
MW514.62 g/mol
LogP2.87
Rot. Bonds13

About hexanedioic acid;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

hexanedioic acid;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane (PubChem CID 6455629) has the molecular formula C25H42N2O9 and a molecular weight of 514.62 g/mol. Its IUPAC name is hexanedioic acid;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane.

Molecular Properties

Compound Namehexanedioic acid;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
PubChem CID6455629
Molecular FormulaC25H42N2O9
Molecular Weight514.62 g/mol
Exact Mass514.29
IUPAC Namehexanedioic acid;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
SMILESO=C(O)CCCCC(=O)O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCOCCO
InChIInChI=1S/C15H22N2O2.C6H10O4.C4H10O3/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-5(8)3-1-2-4-6(9)10;5-1-3-7-4-2-6/h12-15H,1-9H2;1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2
InChIKeyUETVIZDXISKUAA-UHFFFAOYSA-N
XLogP2.87
TPSA183.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 hexanedioic acid;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The IUPAC name of hexanedioic acid;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane (CID 6455629) is hexanedioic acid;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane.
What is the SMILES notation for hexanedioic acid;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The canonical SMILES for hexanedioic acid;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane is O=C(O)CCCCC(=O)O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCOCCO.
What is the InChIKey of hexanedioic acid;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The InChIKey is UETVIZDXISKUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C6H10O4.C4H10O3/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-5(8)3-1-2-4-6(9)10;5-1-3-7-4-2-6/h12-15H,1-9H2;1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2.
What are the key properties of hexanedioic acid;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
hexanedioic acid;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane has a molecular weight of 514.62 g/mol, XLogP of 2.87, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane is sourced from PubChem (CID 6455629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).