carboxy carboxyoxycarbonyl carbonate;1-methyl-3-octyl-2H-imidazole

C16H26N2O9 — CID 175465520

IUPACcarboxy carboxyoxycarbonyl carbonate;1-methyl-3-octyl-2H-imidazole
SMILESCCCCCCCCN1C=CN(C)C1.O=C(O)OC(=O)OC(=O)OC(=O)O
InChIInChI=1S/C12H24N2.C4H2O9/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;5-1(6)11-3(9)13-4(10)12-2(7)8/h10-11H,3-9,12H2,1-2H3;(H,5,6)(H,7,8)
InChIKeyPBYRKXOHWRRDCE-UHFFFAOYSA-N
MW390.39 g/mol
LogP3.66
Rot. Bonds7

About carboxy carboxyoxycarbonyl carbonate;1-methyl-3-octyl-2H-imidazole

carboxy carboxyoxycarbonyl carbonate;1-methyl-3-octyl-2H-imidazole (PubChem CID 175465520) has the molecular formula C16H26N2O9 and a molecular weight of 390.39 g/mol. Its IUPAC name is carboxy carboxyoxycarbonyl carbonate;1-methyl-3-octyl-2H-imidazole.

Molecular Properties

Compound Namecarboxy carboxyoxycarbonyl carbonate;1-methyl-3-octyl-2H-imidazole
PubChem CID175465520
Molecular FormulaC16H26N2O9
Molecular Weight390.39 g/mol
Exact Mass390.16
IUPAC Namecarboxy carboxyoxycarbonyl carbonate;1-methyl-3-octyl-2H-imidazole
SMILESCCCCCCCCN1C=CN(C)C1.O=C(O)OC(=O)OC(=O)OC(=O)O
InChIInChI=1S/C12H24N2.C4H2O9/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;5-1(6)11-3(9)13-4(10)12-2(7)8/h10-11H,3-9,12H2,1-2H3;(H,5,6)(H,7,8)
InChIKeyPBYRKXOHWRRDCE-UHFFFAOYSA-N
XLogP3.66
TPSA142.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-3-methyl-2H-imidazole
CID 18513318
1-methyl-3-nonadecyl-2H-imidazole
CID 69396698
1-methyl-3-octadecyl-2H-imidazole;hydrochloride
CID 173017387
1-methyl-3-tridecyl-2H-imidazole;hydrochloride
CID 175556841
1-decyl-3-methyl-2H-imidazole;hydrofluoride
CID 174870192
1-methyl-3-octyl-2H-imidazole;hydrate
CID 172807129
1-hexyl-3-methyl-2H-imidazole acetate
CID 162278554
fluoromethane;1-hexyl-3-methyl-2H-imidazole
CID 174715359
1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid
CID 174775382
1-butyl-3-methyl-2H-imidazole;tetrakis(carbonofluoridic acid)
CID 175410531
1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate
CID 174593258
1-hexyl-3-methyl-2H-imidazole;nitric acid
CID 170919718

Frequently Asked Questions

What is the IUPAC name of carboxy carboxyoxycarbonyl carbonate;1-methyl-3-octyl-2H-imidazole?
The IUPAC name of carboxy carboxyoxycarbonyl carbonate;1-methyl-3-octyl-2H-imidazole (CID 175465520) is carboxy carboxyoxycarbonyl carbonate;1-methyl-3-octyl-2H-imidazole.
What is the SMILES notation for carboxy carboxyoxycarbonyl carbonate;1-methyl-3-octyl-2H-imidazole?
The canonical SMILES for carboxy carboxyoxycarbonyl carbonate;1-methyl-3-octyl-2H-imidazole is CCCCCCCCN1C=CN(C)C1.O=C(O)OC(=O)OC(=O)OC(=O)O.
What is the InChIKey of carboxy carboxyoxycarbonyl carbonate;1-methyl-3-octyl-2H-imidazole?
The InChIKey is PBYRKXOHWRRDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2.C4H2O9/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;5-1(6)11-3(9)13-4(10)12-2(7)8/h10-11H,3-9,12H2,1-2H3;(H,5,6)(H,7,8).
What are the key properties of carboxy carboxyoxycarbonyl carbonate;1-methyl-3-octyl-2H-imidazole?
carboxy carboxyoxycarbonyl carbonate;1-methyl-3-octyl-2H-imidazole has a molecular weight of 390.39 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy carboxyoxycarbonyl carbonate;1-methyl-3-octyl-2H-imidazole is sourced from PubChem (CID 175465520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).