butane-1,4-diol;bis([4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate);molecular hydrogen;pentan-1-ol;hydrate

C39H70N4O8 — CID 161114052

IUPACbutane-1,4-diol;bis([4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate);molecular hydrogen;pentan-1-ol;hydrate
SMILESCCCCCO.N#COC1CCC(CC2CCC(N=C=O)CC2)CC1.N#COC1CCC(CC2CCC(N=C=O)CC2)CC1.O.OCCCCO.[H][H]
InChIInChI=1S/2C15H22N2O2.C5H12O.C4H10O2.H2O.H2/c2*16-10-19-15-7-3-13(4-8-15)9-12-1-5-14(6-2-12)17-11-18;1-2-3-4-5-6;5-3-1-2-4-6;;/h2*12-15H,1-9H2;6H,2-5H2,1H3;5-6H,1-4H2;1H2;1H
InChIKeyQRNDRDLACIJSKT-UHFFFAOYSA-N
MW723.01 g/mol
LogP7.00
Rot. Bonds14

About butane-1,4-diol;bis([4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate);molecular hydrogen;pentan-1-ol;hydrate

butane-1,4-diol;bis([4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate);molecular hydrogen;pentan-1-ol;hydrate (PubChem CID 161114052) has the molecular formula C39H70N4O8 and a molecular weight of 723.01 g/mol. Its IUPAC name is butane-1,4-diol;bis([4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate);molecular hydrogen;pentan-1-ol;hydrate.

Molecular Properties

Compound Namebutane-1,4-diol;bis([4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate);molecular hydrogen;pentan-1-ol;hydrate
PubChem CID161114052
Molecular FormulaC39H70N4O8
Molecular Weight723.01 g/mol
Exact Mass722.52
IUPAC Namebutane-1,4-diol;bis([4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate);molecular hydrogen;pentan-1-ol;hydrate
SMILESCCCCCO.N#COC1CCC(CC2CCC(N=C=O)CC2)CC1.N#COC1CCC(CC2CCC(N=C=O)CC2)CC1.O.OCCCCO.[H][H]
InChIInChI=1S/2C15H22N2O2.C5H12O.C4H10O2.H2O.H2/c2*16-10-19-15-7-3-13(4-8-15)9-12-1-5-14(6-2-12)17-11-18;1-2-3-4-5-6;5-3-1-2-4-6;;/h2*12-15H,1-9H2;6H,2-5H2,1H3;5-6H,1-4H2;1H2;1H
InChIKeyQRNDRDLACIJSKT-UHFFFAOYSA-N
XLogP7.00
TPSA217.09 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.01
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze butane-1,4-diol;bis([4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate);molecular hydrogen;pentan-1-ol;hydrate with MolForge

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Related Compounds

(4-cyanatocyclohexyl) 4-isocyanatocyclohexane-1-carboxylate
CID 155791728
1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid
CID 87209238
butane-1,4-diol;N,N-diethylethanamine;dimethyl carbonate;ethane-1,2-diamine;hexane-1,6-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
CID 170852603
[4-[(4-nitrosooxycyclohexyl)methyl]cyclohexyl] cyanate
CID 129016747
1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane
CID 174832166
N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]ethenimine;methane
CID 161048678
octadecan-1-ol;propane
CID 174371095
azane;decan-1-ol;hydrate
CID 174925863
bis(hexan-1-ol);zirconium;dihydrate
CID 175523338
hexan-1-ol;hydrate;hydrochloride
CID 86720799
octan-1-ol;titanium;trihydrate
CID 87862444
pentan-1-ol;propane
CID 87763104

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;bis([4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate);molecular hydrogen;pentan-1-ol;hydrate?
The IUPAC name of butane-1,4-diol;bis([4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate);molecular hydrogen;pentan-1-ol;hydrate (CID 161114052) is butane-1,4-diol;bis([4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate);molecular hydrogen;pentan-1-ol;hydrate.
What is the SMILES notation for butane-1,4-diol;bis([4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate);molecular hydrogen;pentan-1-ol;hydrate?
The canonical SMILES for butane-1,4-diol;bis([4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate);molecular hydrogen;pentan-1-ol;hydrate is CCCCCO.N#COC1CCC(CC2CCC(N=C=O)CC2)CC1.N#COC1CCC(CC2CCC(N=C=O)CC2)CC1.O.OCCCCO.[H][H].
What is the InChIKey of butane-1,4-diol;bis([4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate);molecular hydrogen;pentan-1-ol;hydrate?
The InChIKey is QRNDRDLACIJSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22N2O2.C5H12O.C4H10O2.H2O.H2/c2*16-10-19-15-7-3-13(4-8-15)9-12-1-5-14(6-2-12)17-11-18;1-2-3-4-5-6;5-3-1-2-4-6;;/h2*12-15H,1-9H2;6H,2-5H2,1H3;5-6H,1-4H2;1H2;1H.
What are the key properties of butane-1,4-diol;bis([4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate);molecular hydrogen;pentan-1-ol;hydrate?
butane-1,4-diol;bis([4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate);molecular hydrogen;pentan-1-ol;hydrate has a molecular weight of 723.01 g/mol, XLogP of 7.00, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;bis([4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate);molecular hydrogen;pentan-1-ol;hydrate is sourced from PubChem (CID 161114052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).