bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate

C33H48O6 — CID 54266161

IUPACbis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
SMILESCC(C)(C)c1cc(COC(=O)CC(=O)OCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H48O6/c1-30(2,3)22-13-20(14-23(28(22)36)31(4,5)6)18-38-26(34)17-27(35)39-19-21-15-24(32(7,8)9)29(37)25(16-21)33(10,11)12/h13-16,36-37H,17-19H2,1-12H3
InChIKeyRGXLNXLXPIBXNC-UHFFFAOYSA-N
MW540.74 g/mol
LogP7.46
Rot. Bonds6

About bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate

bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate (PubChem CID 54266161) has the molecular formula C33H48O6 and a molecular weight of 540.74 g/mol. Its IUPAC name is bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate.

Molecular Properties

Compound Namebis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
PubChem CID54266161
Molecular FormulaC33H48O6
Molecular Weight540.74 g/mol
Exact Mass540.35
IUPAC Namebis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
SMILESCC(C)(C)c1cc(COC(=O)CC(=O)OCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H48O6/c1-30(2,3)22-13-20(14-23(28(22)36)31(4,5)6)18-38-26(34)17-27(35)39-19-21-15-24(32(7,8)9)29(37)25(16-21)33(10,11)12/h13-16,36-37H,17-19H2,1-12H3
InChIKeyRGXLNXLXPIBXNC-UHFFFAOYSA-N
XLogP7.46
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate
CID 154392115
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 59265270
(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate
CID 100920458
O-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate
CID 87143193
bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane
CID 158813585
butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate
CID 87837338
tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid
CID 175341623
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate
CID 118054778
2,6-ditert-butyl-4-(trimethylsilyloxymethyl)phenol
CID 18406218
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphite;phosphorous acid
CID 159405265

Frequently Asked Questions

What is the IUPAC name of bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate?
The IUPAC name of bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate (CID 54266161) is bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate.
What is the SMILES notation for bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate?
The canonical SMILES for bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate is CC(C)(C)c1cc(COC(=O)CC(=O)OCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate?
The InChIKey is RGXLNXLXPIBXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O6/c1-30(2,3)22-13-20(14-23(28(22)36)31(4,5)6)18-38-26(34)17-27(35)39-19-21-15-24(32(7,8)9)29(37)25(16-21)33(10,11)12/h13-16,36-37H,17-19H2,1-12H3.
What are the key properties of bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate?
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate has a molecular weight of 540.74 g/mol, XLogP of 7.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate is sourced from PubChem (CID 54266161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).