methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate

C20H22O5 — CID 23011810

IUPACmethyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)c2ccc(OCCC(C)C)cc2)c1
InChIInChI=1S/C20H22O5/c1-14(2)11-12-24-17-9-7-15(8-10-17)20(22)25-18-6-4-5-16(13-18)19(21)23-3/h4-10,13-14H,11-12H2,1-3H3
InChIKeyAXEODHOPWCXTCA-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.12
Rot. Bonds7

About methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate

methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate (PubChem CID 23011810) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate
PubChem CID23011810
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Namemethyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)c2ccc(OCCC(C)C)cc2)c1
InChIInChI=1S/C20H22O5/c1-14(2)11-12-24-17-9-7-15(8-10-17)20(22)25-18-6-4-5-16(13-18)19(21)23-3/h4-10,13-14H,11-12H2,1-3H3
InChIKeyAXEODHOPWCXTCA-UHFFFAOYSA-N
XLogP4.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid
CID 54855119
[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate
CID 59030053
(2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate
CID 23011778
2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17171202
(4-iodophenyl) 4-(3-methylbutoxy)benzoate
CID 17086604
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
CID 17169702
ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
methyl 3-(4-tert-butylbenzoyl)oxybenzoate
CID 4981580
methyl 3-(2-iodoethoxy)benzoate
CID 10979673
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17151563

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate?
The IUPAC name of methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate (CID 23011810) is methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate.
What is the SMILES notation for methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate?
The canonical SMILES for methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate is COC(=O)c1cccc(OC(=O)c2ccc(OCCC(C)C)cc2)c1.
What is the InChIKey of methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate?
The InChIKey is AXEODHOPWCXTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-14(2)11-12-24-17-9-7-15(8-10-17)20(22)25-18-6-4-5-16(13-18)19(21)23-3/h4-10,13-14H,11-12H2,1-3H3.
What are the key properties of methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate?
methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate has a molecular weight of 342.39 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate is sourced from PubChem (CID 23011810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).