methyl 2-(1H-imidazol-5-yl)-4,4-dimethoxybutanoate

C10H16N2O4 — CID 142107976

IUPACmethyl 2-(1H-imidazol-5-yl)-4,4-dimethoxybutanoate
SMILESCOC(=O)C(CC(OC)OC)c1cnc[nH]1
InChIInChI=1S/C10H16N2O4/c1-14-9(15-2)4-7(10(13)16-3)8-5-11-6-12-8/h5-7,9H,4H2,1-3H3,(H,11,12)
InChIKeyRCADCDPOGXDLLM-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.68
Rot. Bonds6

About methyl 2-(1H-imidazol-5-yl)-4,4-dimethoxybutanoate

methyl 2-(1H-imidazol-5-yl)-4,4-dimethoxybutanoate (PubChem CID 142107976) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is methyl 2-(1H-imidazol-5-yl)-4,4-dimethoxybutanoate.

Molecular Properties

Compound Namemethyl 2-(1H-imidazol-5-yl)-4,4-dimethoxybutanoate
PubChem CID142107976
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Namemethyl 2-(1H-imidazol-5-yl)-4,4-dimethoxybutanoate
SMILESCOC(=O)C(CC(OC)OC)c1cnc[nH]1
InChIInChI=1S/C10H16N2O4/c1-14-9(15-2)4-7(10(13)16-3)8-5-11-6-12-8/h5-7,9H,4H2,1-3H3,(H,11,12)
InChIKeyRCADCDPOGXDLLM-UHFFFAOYSA-N
XLogP0.68
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(1H-imidazol-5-yl)propyl 3,3-dimethylbutanoate
CID 10922164
5-Amino-2-(1H-imidazol-4-yl)-pentanoic acid
CID 9855661
3-(1H-imidazol-5-yl)propyl 2,2-dimethylpropanoate
CID 11745900
2-(1H-Imidazol-4-yl)-6-methylamino-hexanoic acid
CID 9834324
6-Dimethylamino-2-(1H-imidazol-4-yl)-hexanoic acid
CID 9899367
3-Azetidin-3-yl-2-(1H-imidazol-4-yl)-propionic acid
CID 44308224
Ethyl 3-(1H-imidazol-5-yl)propanoate
CID 341621
2-(1H-imidazol-5-yl)butanoic acid
CID 10080590
Diethyl (imidazol-4-ylmethyl)malonate
CID 12134061
Methyl 4,4-dimethoxy-2-(1-methylimidazol-4-yl)butanoate
CID 21348100
Methyl 4,4-dimethoxy-2-methyl-2-(1-methylimidazol-4-yl)butanoate
CID 21348101
methyl 3-(1H-imidazol-5-yl)-2-methylpropanoate
CID 22891671

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-imidazol-5-yl)-4,4-dimethoxybutanoate?
The IUPAC name of methyl 2-(1H-imidazol-5-yl)-4,4-dimethoxybutanoate (CID 142107976) is methyl 2-(1H-imidazol-5-yl)-4,4-dimethoxybutanoate.
What is the SMILES notation for methyl 2-(1H-imidazol-5-yl)-4,4-dimethoxybutanoate?
The canonical SMILES for methyl 2-(1H-imidazol-5-yl)-4,4-dimethoxybutanoate is COC(=O)C(CC(OC)OC)c1cnc[nH]1.
What is the InChIKey of methyl 2-(1H-imidazol-5-yl)-4,4-dimethoxybutanoate?
The InChIKey is RCADCDPOGXDLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-14-9(15-2)4-7(10(13)16-3)8-5-11-6-12-8/h5-7,9H,4H2,1-3H3,(H,11,12).
What are the key properties of methyl 2-(1H-imidazol-5-yl)-4,4-dimethoxybutanoate?
methyl 2-(1H-imidazol-5-yl)-4,4-dimethoxybutanoate has a molecular weight of 228.25 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-imidazol-5-yl)-4,4-dimethoxybutanoate is sourced from PubChem (CID 142107976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).