methyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate

C20H30O5 — CID 158943277

IUPACmethyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate
SMILESCOC(=O)c1ccc(CCCCCCOCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H30O5/c1-20(2,3)25-18(21)15-24-14-8-6-5-7-9-16-10-12-17(13-11-16)19(22)23-4/h10-13H,5-9,14-15H2,1-4H3
InChIKeyOGDBGZJRITVVQY-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.93
Rot. Bonds10

About methyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate

methyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate (PubChem CID 158943277) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate
PubChem CID158943277
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Namemethyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate
SMILESCOC(=O)c1ccc(CCCCCCOCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H30O5/c1-20(2,3)25-18(21)15-24-14-8-6-5-7-9-16-10-12-17(13-11-16)19(22)23-4/h10-13H,5-9,14-15H2,1-4H3
InChIKeyOGDBGZJRITVVQY-UHFFFAOYSA-N
XLogP3.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate?
The IUPAC name of methyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate (CID 158943277) is methyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate.
What is the SMILES notation for methyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate?
The canonical SMILES for methyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate is COC(=O)c1ccc(CCCCCCOCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate?
The InChIKey is OGDBGZJRITVVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-20(2,3)25-18(21)15-24-14-8-6-5-7-9-16-10-12-17(13-11-16)19(22)23-4/h10-13H,5-9,14-15H2,1-4H3.
What are the key properties of methyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate?
methyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate has a molecular weight of 350.46 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate is sourced from PubChem (CID 158943277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).