[2-(formyloxymethyl)-2-(methoxymethyl)butyl] 3-(2-ethylimidazol-1-yl)propanoate

C16H26N2O5 — CID 170033752

IUPAC[2-(formyloxymethyl)-2-(methoxymethyl)butyl] 3-(2-ethylimidazol-1-yl)propanoate
SMILESCCc1nccn1CCC(=O)OCC(CC)(COC)COC=O
InChIInChI=1S/C16H26N2O5/c1-4-14-17-7-9-18(14)8-6-15(20)23-12-16(5-2,10-21-3)11-22-13-19/h7,9,13H,4-6,8,10-12H2,1-3H3
InChIKeyTUENDGMTHAJCRN-UHFFFAOYSA-N
MW326.39 g/mol
LogP1.59
Rot. Bonds12

About [2-(formyloxymethyl)-2-(methoxymethyl)butyl] 3-(2-ethylimidazol-1-yl)propanoate

[2-(formyloxymethyl)-2-(methoxymethyl)butyl] 3-(2-ethylimidazol-1-yl)propanoate (PubChem CID 170033752) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is [2-(formyloxymethyl)-2-(methoxymethyl)butyl] 3-(2-ethylimidazol-1-yl)propanoate.

Molecular Properties

Compound Name[2-(formyloxymethyl)-2-(methoxymethyl)butyl] 3-(2-ethylimidazol-1-yl)propanoate
PubChem CID170033752
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name[2-(formyloxymethyl)-2-(methoxymethyl)butyl] 3-(2-ethylimidazol-1-yl)propanoate
SMILESCCc1nccn1CCC(=O)OCC(CC)(COC)COC=O
InChIInChI=1S/C16H26N2O5/c1-4-14-17-7-9-18(14)8-6-15(20)23-12-16(5-2,10-21-3)11-22-13-19/h7,9,13H,4-6,8,10-12H2,1-3H3
InChIKeyTUENDGMTHAJCRN-UHFFFAOYSA-N
XLogP1.59
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2,2-bis[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl 3-(2-ethylimidazol-1-yl)propanoate
CID 168787285
[2-[[3-(2-ethylimidazol-1-yl)-1-hydroxypropoxy]methyl]-2-[3-(2-ethylimidazol-1-yl)propanoyloxymethyl]butyl] 3-(2-ethylimidazol-1-yl)propanoate
CID 166864795
3-(2-ethylimidazol-1-yl)propanoic acid
CID 579344
3-(2-ethylimidazol-1-yl)-1-phenylpropan-1-one
CID 116691859
ethane;2-ethyl-1-(2-methoxyethyl)imidazole
CID 164585283
3-(2-ethylimidazol-1-yl)propanal
CID 63040378
2-ethyl-1-[6-(2-ethylimidazol-1-yl)hexyl]imidazole
CID 132598751
methyl 2-(ethylamino)-4-(2-ethylimidazol-1-yl)butanoate
CID 55143375
4-(2-ethylimidazol-1-yl)-2,2-dimethylbutanoic acid
CID 65248356
N-(4-aminophenyl)-4-(2-ethylimidazol-1-yl)butanamide
CID 61402347
1-methoxy-2-methyl-3-(1-propylimidazol-2-yl)propan-2-ol
CID 79744860
3-(2-ethylimidazol-1-yl)-N-(2-methoxyethyl)propan-1-amine
CID 62566094

Frequently Asked Questions

What is the IUPAC name of [2-(formyloxymethyl)-2-(methoxymethyl)butyl] 3-(2-ethylimidazol-1-yl)propanoate?
The IUPAC name of [2-(formyloxymethyl)-2-(methoxymethyl)butyl] 3-(2-ethylimidazol-1-yl)propanoate (CID 170033752) is [2-(formyloxymethyl)-2-(methoxymethyl)butyl] 3-(2-ethylimidazol-1-yl)propanoate.
What is the SMILES notation for [2-(formyloxymethyl)-2-(methoxymethyl)butyl] 3-(2-ethylimidazol-1-yl)propanoate?
The canonical SMILES for [2-(formyloxymethyl)-2-(methoxymethyl)butyl] 3-(2-ethylimidazol-1-yl)propanoate is CCc1nccn1CCC(=O)OCC(CC)(COC)COC=O.
What is the InChIKey of [2-(formyloxymethyl)-2-(methoxymethyl)butyl] 3-(2-ethylimidazol-1-yl)propanoate?
The InChIKey is TUENDGMTHAJCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-4-14-17-7-9-18(14)8-6-15(20)23-12-16(5-2,10-21-3)11-22-13-19/h7,9,13H,4-6,8,10-12H2,1-3H3.
What are the key properties of [2-(formyloxymethyl)-2-(methoxymethyl)butyl] 3-(2-ethylimidazol-1-yl)propanoate?
[2-(formyloxymethyl)-2-(methoxymethyl)butyl] 3-(2-ethylimidazol-1-yl)propanoate has a molecular weight of 326.39 g/mol, XLogP of 1.59, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(formyloxymethyl)-2-(methoxymethyl)butyl] 3-(2-ethylimidazol-1-yl)propanoate is sourced from PubChem (CID 170033752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).