hexanedioic acid;3-(3-hydroxypropoxy)propan-1-ol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

C27H46N2O9 — CID 6455833

IUPAChexanedioic acid;3-(3-hydroxypropoxy)propan-1-ol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
SMILESO=C(O)CCCCC(=O)O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCCOCCCO
InChIInChI=1S/C15H22N2O2.C6H10O4.C6H14O3/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;7-3-1-5-9-6-2-4-8/h12-15H,1-9H2;1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2
InChIKeyAEUVADYLJPORNN-UHFFFAOYSA-N
MW542.67 g/mol
LogP3.65
Rot. Bonds15

About hexanedioic acid;3-(3-hydroxypropoxy)propan-1-ol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

hexanedioic acid;3-(3-hydroxypropoxy)propan-1-ol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane (PubChem CID 6455833) has the molecular formula C27H46N2O9 and a molecular weight of 542.67 g/mol. Its IUPAC name is hexanedioic acid;3-(3-hydroxypropoxy)propan-1-ol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane.

Molecular Properties

Compound Namehexanedioic acid;3-(3-hydroxypropoxy)propan-1-ol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
PubChem CID6455833
Molecular FormulaC27H46N2O9
Molecular Weight542.67 g/mol
Exact Mass542.32
IUPAC Namehexanedioic acid;3-(3-hydroxypropoxy)propan-1-ol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
SMILESO=C(O)CCCCC(=O)O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCCOCCCO
InChIInChI=1S/C15H22N2O2.C6H10O4.C6H14O3/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;7-3-1-5-9-6-2-4-8/h12-15H,1-9H2;1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2
InChIKeyAEUVADYLJPORNN-UHFFFAOYSA-N
XLogP3.65
TPSA183.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 53.65
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;3-(3-hydroxypropoxy)propan-1-ol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The IUPAC name of hexanedioic acid;3-(3-hydroxypropoxy)propan-1-ol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane (CID 6455833) is hexanedioic acid;3-(3-hydroxypropoxy)propan-1-ol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane.
What is the SMILES notation for hexanedioic acid;3-(3-hydroxypropoxy)propan-1-ol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The canonical SMILES for hexanedioic acid;3-(3-hydroxypropoxy)propan-1-ol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane is O=C(O)CCCCC(=O)O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCCOCCCO.
What is the InChIKey of hexanedioic acid;3-(3-hydroxypropoxy)propan-1-ol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The InChIKey is AEUVADYLJPORNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C6H10O4.C6H14O3/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;7-3-1-5-9-6-2-4-8/h12-15H,1-9H2;1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2.
What are the key properties of hexanedioic acid;3-(3-hydroxypropoxy)propan-1-ol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
hexanedioic acid;3-(3-hydroxypropoxy)propan-1-ol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane has a molecular weight of 542.67 g/mol, XLogP of 3.65, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;3-(3-hydroxypropoxy)propan-1-ol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane is sourced from PubChem (CID 6455833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).