butane-1,4-diol;hexanedioic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

C25H42N2O8 — CID 170852981

IUPACbutane-1,4-diol;hexanedioic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
SMILESO=C(O)CCCCC(=O)O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCCCO
InChIInChI=1S/C15H22N2O2.C6H10O4.C4H10O2/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;5-3-1-2-4-6/h12-15H,1-9H2;1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2
InChIKeyGRZSMXMBTSHECJ-UHFFFAOYSA-N
MW498.62 g/mol
LogP3.63
Rot. Bonds12

About butane-1,4-diol;hexanedioic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

butane-1,4-diol;hexanedioic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane (PubChem CID 170852981) has the molecular formula C25H42N2O8 and a molecular weight of 498.62 g/mol. Its IUPAC name is butane-1,4-diol;hexanedioic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane.

Molecular Properties

Compound Namebutane-1,4-diol;hexanedioic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
PubChem CID170852981
Molecular FormulaC25H42N2O8
Molecular Weight498.62 g/mol
Exact Mass498.29
IUPAC Namebutane-1,4-diol;hexanedioic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
SMILESO=C(O)CCCCC(=O)O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCCCO
InChIInChI=1S/C15H22N2O2.C6H10O4.C4H10O2/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;5-3-1-2-4-6/h12-15H,1-9H2;1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2
InChIKeyGRZSMXMBTSHECJ-UHFFFAOYSA-N
XLogP3.63
TPSA173.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.63
H-Bond Donors ≤ 54
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'}

Analyze butane-1,4-diol;hexanedioic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;hexanedioic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The IUPAC name of butane-1,4-diol;hexanedioic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane (CID 170852981) is butane-1,4-diol;hexanedioic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane.
What is the SMILES notation for butane-1,4-diol;hexanedioic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The canonical SMILES for butane-1,4-diol;hexanedioic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane is O=C(O)CCCCC(=O)O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCCCO.
What is the InChIKey of butane-1,4-diol;hexanedioic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The InChIKey is GRZSMXMBTSHECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C6H10O4.C4H10O2/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;5-3-1-2-4-6/h12-15H,1-9H2;1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2.
What are the key properties of butane-1,4-diol;hexanedioic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
butane-1,4-diol;hexanedioic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane has a molecular weight of 498.62 g/mol, XLogP of 3.63, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;hexanedioic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane is sourced from PubChem (CID 170852981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).