2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium

C30H56N2O4 — CID 90091614

IUPAC2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCOC(=O)C(=O)[O-].CCCCCCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C16H31N2.C14H26O4/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;1-2-3-4-5-6-7-8-9-10-11-12-18-14(17)13(15)16/h14-16H,3-13H2,1-2H3;2-12H2,1H3,(H,15,16)/q+1;/p-1
InChIKeyOGDVPFGJTXNFJB-UHFFFAOYSA-M
MW508.79 g/mol
LogP6.43
Rot. Bonds22

About 2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium

2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium (PubChem CID 90091614) has the molecular formula C30H56N2O4 and a molecular weight of 508.79 g/mol. Its IUPAC name is 2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium
PubChem CID90091614
Molecular FormulaC30H56N2O4
Molecular Weight508.79 g/mol
Exact Mass508.42
IUPAC Name2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCOC(=O)C(=O)[O-].CCCCCCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C16H31N2.C14H26O4/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;1-2-3-4-5-6-7-8-9-10-11-12-18-14(17)13(15)16/h14-16H,3-13H2,1-2H3;2-12H2,1H3,(H,15,16)/q+1;/p-1
InChIKeyOGDVPFGJTXNFJB-UHFFFAOYSA-M
XLogP6.43
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.79
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite
CID 142702549
1-decyl-3-methylimidazol-3-ium;tetradecanoate
CID 175540222
1-butyl-3-methylimidazol-3-ium;urea;chloride
CID 174948726
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium
CID 87240933
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
potassium 2-nonoxy-2-oxoacetate
CID 102118471

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium?
The IUPAC name of 2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium (CID 90091614) is 2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium.
What is the SMILES notation for 2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium?
The canonical SMILES for 2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium is CCCCCCCCCCCCOC(=O)C(=O)[O-].CCCCCCCCCCCCn1cc[n+](C)c1.
What is the InChIKey of 2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium?
The InChIKey is OGDVPFGJTXNFJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H31N2.C14H26O4/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;1-2-3-4-5-6-7-8-9-10-11-12-18-14(17)13(15)16/h14-16H,3-13H2,1-2H3;2-12H2,1H3,(H,15,16)/q+1;/p-1.
What are the key properties of 2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium?
2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium has a molecular weight of 508.79 g/mol, XLogP of 6.43, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium is sourced from PubChem (CID 90091614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).