bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate

C30H30O8 — CID 68739678

IUPACbis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate
SMILESCC(C)(O)C(=O)c1ccc(COC(=O)c2cccc(C(=O)OCc3ccc(C(=O)C(C)(C)O)cc3)c2)cc1
InChIInChI=1S/C30H30O8/c1-29(2,35)25(31)21-12-8-19(9-13-21)17-37-27(33)23-6-5-7-24(16-23)28(34)38-18-20-10-14-22(15-11-20)26(32)30(3,4)36/h5-16,35-36H,17-18H2,1-4H3
InChIKeyCYCJMUNQXCXIBB-UHFFFAOYSA-N
MW518.56 g/mol
LogP4.31
Rot. Bonds10

About bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate

bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate (PubChem CID 68739678) has the molecular formula C30H30O8 and a molecular weight of 518.56 g/mol. Its IUPAC name is bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate
PubChem CID68739678
Molecular FormulaC30H30O8
Molecular Weight518.56 g/mol
Exact Mass518.19
IUPAC Namebis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate
SMILESCC(C)(O)C(=O)c1ccc(COC(=O)c2cccc(C(=O)OCc3ccc(C(=O)C(C)(C)O)cc3)c2)cc1
InChIInChI=1S/C30H30O8/c1-29(2,35)25(31)21-12-8-19(9-13-21)17-37-27(33)23-6-5-7-24(16-23)28(34)38-18-20-10-14-22(15-11-20)26(32)30(3,4)36/h5-16,35-36H,17-18H2,1-4H3
InChIKeyCYCJMUNQXCXIBB-UHFFFAOYSA-N
XLogP4.31
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate
CID 68741075
2-hydroxy-1-[4-[[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]-2-methylpropan-1-one
CID 68738644
benzyl 3-tert-butylbenzoate
CID 59132221
2-hydroxy-1-[4-[2-[2-[2-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-2-methylpropan-1-one
CID 68740379
bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate
CID 71422704
2-hydroxy-1-[4-[10-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]decoxymethyl]phenyl]-2-methylpropan-1-one
CID 91546266
2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one
CID 91446599
4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid
CID 91603559
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3-aminobenzoate;methanol
CID 142867139
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
CID 160503176
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate (CID 68739678) is bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate is CC(C)(O)C(=O)c1ccc(COC(=O)c2cccc(C(=O)OCc3ccc(C(=O)C(C)(C)O)cc3)c2)cc1.
What is the InChIKey of bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate?
The InChIKey is CYCJMUNQXCXIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O8/c1-29(2,35)25(31)21-12-8-19(9-13-21)17-37-27(33)23-6-5-7-24(16-23)28(34)38-18-20-10-14-22(15-11-20)26(32)30(3,4)36/h5-16,35-36H,17-18H2,1-4H3.
What are the key properties of bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate?
bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate has a molecular weight of 518.56 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 68739678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).