methyl 3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)benzoate

C20H32O5 — CID 10020919

IUPACmethyl 3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)benzoate
SMILESCOCCOCOc1c(C(C)(C)C)cc(C(=O)OC)cc1C(C)(C)C
InChIInChI=1S/C20H32O5/c1-19(2,3)15-11-14(18(21)23-8)12-16(20(4,5)6)17(15)25-13-24-10-9-22-7/h11-12H,9-10,13H2,1-8H3
InChIKeyPGJIISFNKAMAAC-UHFFFAOYSA-N
MW352.47 g/mol
LogP4.07
Rot. Bonds7

About methyl 3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)benzoate

methyl 3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)benzoate (PubChem CID 10020919) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is methyl 3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)benzoate
PubChem CID10020919
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Namemethyl 3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)benzoate
SMILESCOCCOCOc1c(C(C)(C)C)cc(C(=O)OC)cc1C(C)(C)C
InChIInChI=1S/C20H32O5/c1-19(2,3)15-11-14(18(21)23-8)12-16(20(4,5)6)17(15)25-13-24-10-9-22-7/h11-12H,9-10,13H2,1-8H3
InChIKeyPGJIISFNKAMAAC-UHFFFAOYSA-N
XLogP4.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]pentan-2-one
CID 57062708
3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135464263
3-O-[3-[4-[(E)-3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enoyl]phenoxy]propyl] 1-O-methyl propanedioate
CID 102030358
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
methyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 122449041
methyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate
CID 58629737
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
methyl 3,4-ditert-butylbenzoate
CID 14173309
3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate
CID 158537958
3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate
CID 158134680
methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102291539

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)benzoate?
The IUPAC name of methyl 3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)benzoate (CID 10020919) is methyl 3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)benzoate.
What is the SMILES notation for methyl 3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)benzoate?
The canonical SMILES for methyl 3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)benzoate is COCCOCOc1c(C(C)(C)C)cc(C(=O)OC)cc1C(C)(C)C.
What is the InChIKey of methyl 3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)benzoate?
The InChIKey is PGJIISFNKAMAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5/c1-19(2,3)15-11-14(18(21)23-8)12-16(20(4,5)6)17(15)25-13-24-10-9-22-7/h11-12H,9-10,13H2,1-8H3.
What are the key properties of methyl 3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)benzoate?
methyl 3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)benzoate has a molecular weight of 352.47 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)benzoate is sourced from PubChem (CID 10020919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).