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

C63H125N5O24 — CID 170852921

IUPACbutane-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
SMILESCC(C)(CO)CO.CC(CO)(CO)C(=O)O.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CCC(CO)(CO)CO.CCN(C(C)C)C(C)C.COC(=O)OC.O=C(O)CCCCC(=O)O.O=C=NCCCCCCN=C=O.OCCCCCCO.OCCCCO
InChIInChI=1S/C12H18N2O2.C8H12N2O2.C8H19N.C6H10O4.C6H14O3.C6H14O2.C5H10O4.C5H12O2.C4H10O2.C3H6O3/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;11-7-9-5-3-1-2-4-6-10-8-12;1-6-9(7(2)3)8(4)5;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;1-5(2-6,3-7)4(8)9;1-5(2,3-6)4-7;5-3-1-2-4-6;1-5-3(4)6-2/h10H,4-7H2,1-3H3;1-6H2;7-8H,6H2,1-5H3;1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3;7-8H,1-6H2;6-7H,2-3H2,1H3,(H,8,9);6-7H,3-4H2,1-2H3;5-6H,1-4H2;1-2H3
InChIKeyXGISYMLLTVGCDR-UHFFFAOYSA-N
MW1336.70 g/mol
LogP5.40
Rot. Bonds35

About 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

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 (PubChem CID 170852921) has the molecular formula C63H125N5O24 and a molecular weight of 1336.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutane-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
PubChem CID170852921
Molecular FormulaC63H125N5O24
Molecular Weight1336.70 g/mol
Exact Mass1335.87
IUPAC Namebutane-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
SMILESCC(C)(CO)CO.CC(CO)(CO)C(=O)O.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CCC(CO)(CO)CO.CCN(C(C)C)C(C)C.COC(=O)OC.O=C(O)CCCCC(=O)O.O=C=NCCCCCCN=C=O.OCCCCCCO.OCCCCO
InChIInChI=1S/C12H18N2O2.C8H12N2O2.C8H19N.C6H10O4.C6H14O3.C6H14O2.C5H10O4.C5H12O2.C4H10O2.C3H6O3/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;11-7-9-5-3-1-2-4-6-10-8-12;1-6-9(7(2)3)8(4)5;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;1-5(2-6,3-7)4(8)9;1-5(2,3-6)4-7;5-3-1-2-4-6;1-5-3(4)6-2/h10H,4-7H2,1-3H3;1-6H2;7-8H,6H2,1-5H3;1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3;7-8H,1-6H2;6-7H,2-3H2,1H3,(H,8,9);6-7H,3-4H2,1-2H3;5-6H,1-4H2;1-2H3
InChIKeyXGISYMLLTVGCDR-UHFFFAOYSA-N
XLogP5.40
TPSA490.92 Ų
H-Bond Donors14
H-Bond Acceptors26
Rotatable Bonds35
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001336.70
LogP ≤ 55.40
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1026

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;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 with MolForge

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Related Compounds

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
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
ethane-1,2-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 88640831
deuterio(diiodo)phosphane;deuterio(iodo)methane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;[3-(isocyanatomethyl)phenyl]methyl cyanate;2-methoxyethanol
CID 161097962
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
[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 118221487
carbonyl diisocyanate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 160664763
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;hydrate
CID 156767623
1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 160941291
N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 174707483
(2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid
CID 130306288
CID 170852257
CID 170852257

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CO)CO.CC(CO)(CO)C(=O)O.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.CCC(CO)(CO)CO.CCN(C(C)C)C(C)C.COC(=O)OC.O=C(O)CCCCC(=O)O.O=C=NCCCCCCN=C=O.OCCCCCCO.OCCCCO.
What is the InChIKey of 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?
The InChIKey is XGISYMLLTVGCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.C8H12N2O2.C8H19N.C6H10O4.C6H14O3.C6H14O2.C5H10O4.C5H12O2.C4H10O2.C3H6O3/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;11-7-9-5-3-1-2-4-6-10-8-12;1-6-9(7(2)3)8(4)5;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;1-5(2-6,3-7)4(8)9;1-5(2,3-6)4-7;5-3-1-2-4-6;1-5-3(4)6-2/h10H,4-7H2,1-3H3;1-6H2;7-8H,6H2,1-5H3;1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3;7-8H,1-6H2;6-7H,2-3H2,1H3,(H,8,9);6-7H,3-4H2,1-2H3;5-6H,1-4H2;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1336.70 g/mol, XLogP of 5.40, 35 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170852921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).