methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)benzoate

C23H32O8 — CID 139260607

IUPACmethyl 3,4,5-tris(2,2-dimethylpropanoyloxy)benzoate
SMILESCOC(=O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
InChIInChI=1S/C23H32O8/c1-21(2,3)18(25)29-14-11-13(17(24)28-10)12-15(30-19(26)22(4,5)6)16(14)31-20(27)23(7,8)9/h11-12H,1-10H3
InChIKeyJSTBULRKMBVTTN-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.33
Rot. Bonds4

About methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)benzoate

methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)benzoate (PubChem CID 139260607) has the molecular formula C23H32O8 and a molecular weight of 436.50 g/mol. Its IUPAC name is methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)benzoate.

Molecular Properties

Compound Namemethyl 3,4,5-tris(2,2-dimethylpropanoyloxy)benzoate
PubChem CID139260607
Molecular FormulaC23H32O8
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Namemethyl 3,4,5-tris(2,2-dimethylpropanoyloxy)benzoate
SMILESCOC(=O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
InChIInChI=1S/C23H32O8/c1-21(2,3)18(25)29-14-11-13(17(24)28-10)12-15(30-19(26)22(4,5)6)16(14)31-20(27)23(7,8)9/h11-12H,1-10H3
InChIKeyJSTBULRKMBVTTN-UHFFFAOYSA-N
XLogP4.33
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,4,5-triacetyloxybenzoate
CID 10924932
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
3,4,5-tris[(2-bromo-2-methylpropanoyl)oxy]benzoic acid
CID 71406625
[2,3-bis(2,2-dimethylpropanoyloxy)-5-[(1S,2S)-1,2,3-trihydroxypropyl]phenyl] 2,2-dimethylpropanoate
CID 139260612
methyl 3-(2-hydroxypropan-2-yl)-4,5-dimethoxybenzoate
CID 117388803
3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid
CID 174180006
4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid
CID 91678104
methyl 3,4,5-tripropoxybenzoate
CID 19820325
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
methyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate
CID 175855563
methyl 4-(2-hydroxyethoxy)-3,5-dimethoxybenzoate
CID 122501384
(2,3,5,6-tetrafluoro-4-methoxyphenyl) 2,2-dimethylpropanoate
CID 130411288

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)benzoate?
The IUPAC name of methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)benzoate (CID 139260607) is methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)benzoate.
What is the SMILES notation for methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)benzoate?
The canonical SMILES for methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)benzoate is COC(=O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.
What is the InChIKey of methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)benzoate?
The InChIKey is JSTBULRKMBVTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O8/c1-21(2,3)18(25)29-14-11-13(17(24)28-10)12-15(30-19(26)22(4,5)6)16(14)31-20(27)23(7,8)9/h11-12H,1-10H3.
What are the key properties of methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)benzoate?
methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)benzoate has a molecular weight of 436.50 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)benzoate is sourced from PubChem (CID 139260607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).