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

C49H94N2O22 — CID 170852969

IUPACdimethyl 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
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.COC(=O)OC.O=C(O)CCCCC(=O)O.O=C1CCCCCO1.OCCCCCCO
InChIInChI=1S/C12H18N2O2.C6H10O4.C6H14O3.C6H10O2.C6H14O2.C5H10O4.C5H12O2.C3H6O3/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9;7-6-4-2-1-3-5-8-6;7-5-3-1-2-4-6-8;1-5(2-6,3-7)4(8)9;1-5(2,3-6)4-7;1-5-3(4)6-2/h10H,4-7H2,1-3H3;1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3;1-5H2;7-8H,1-6H2;6-7H,2-3H2,1H3,(H,8,9);6-7H,3-4H2,1-2H3;1-2H3
InChIKeyFGKZJSRWRPJQFE-UHFFFAOYSA-N
MW1063.28 g/mol
LogP3.41
Rot. Bonds22

About 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

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 (PubChem CID 170852969) has the molecular formula C49H94N2O22 and a molecular weight of 1063.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID170852969
Molecular FormulaC49H94N2O22
Molecular Weight1063.28 g/mol
Exact Mass1062.63
IUPAC Namedimethyl 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
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.COC(=O)OC.O=C(O)CCCCC(=O)O.O=C1CCCCCO1.OCCCCCCO
InChIInChI=1S/C12H18N2O2.C6H10O4.C6H14O3.C6H10O2.C6H14O2.C5H10O4.C5H12O2.C3H6O3/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9;7-6-4-2-1-3-5-8-6;7-5-3-1-2-4-6-8;1-5(2-6,3-7)4(8)9;1-5(2,3-6)4-7;1-5-3(4)6-2/h10H,4-7H2,1-3H3;1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3;1-5H2;7-8H,1-6H2;6-7H,2-3H2,1H3,(H,8,9);6-7H,3-4H2,1-2H3;1-2H3
InChIKeyFGKZJSRWRPJQFE-UHFFFAOYSA-N
XLogP3.41
TPSA414.66 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.28
LogP ≤ 53.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

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 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 with MolForge

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Related Compounds

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
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
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
hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 170851602
N-ethylethanamine;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 174707483
anisole;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 174907101
3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
CID 6455505
bis(but-3-en-2-one);carbon dioxide;2-(chloromethyl)oxirane;N',N'-dimethylpropane-1,3-diamine;1-ethenylazepan-2-one;1-ethenylpyrrolidin-2-one;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;(6Z,9Z)-heptadeca-6,9-diene;tetrakis(2-hydroxyethyl prop-2-enoate);3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl] cyanate;3-methylbut-3-en-2-one;2-methylbutyl 2-methylprop-2-enoate;bis(methyl 2-methylprop-2-enoate);oxepan-2-one;prop-2-enoic acid;hexakis(propyl 2-methylprop-2-enoate);styrene;2-tetradecyloxirane
CID 159974470
cyclohexylmethylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane;isocyanic acid
CID 172699029
1,1-diisocyanatoethane;1,2-diisocyanatoethane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 160941291

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.COC(=O)OC.O=C(O)CCCCC(=O)O.O=C1CCCCCO1.OCCCCCCO.
What is the InChIKey of 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?
The InChIKey is FGKZJSRWRPJQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.C6H10O4.C6H14O3.C6H10O2.C6H14O2.C5H10O4.C5H12O2.C3H6O3/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9;7-6-4-2-1-3-5-8-6;7-5-3-1-2-4-6-8;1-5(2-6,3-7)4(8)9;1-5(2,3-6)4-7;1-5-3(4)6-2/h10H,4-7H2,1-3H3;1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3;1-5H2;7-8H,1-6H2;6-7H,2-3H2,1H3,(H,8,9);6-7H,3-4H2,1-2H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1063.28 g/mol, XLogP of 3.41, 22 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170852969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).