(3-hydroxy-3-methylbutyl) 4-[3-[[4-[[4-(2-hydroxy-2-methylpropanoyl)benzoyl]oxymethyl]cyclohexyl]methoxy]-2,2,3-trimethylbutanoyl]benzoate

C38H52O9 — CID 155171199

IUPAC(3-hydroxy-3-methylbutyl) 4-[3-[[4-[[4-(2-hydroxy-2-methylpropanoyl)benzoyl]oxymethyl]cyclohexyl]methoxy]-2,2,3-trimethylbutanoyl]benzoate
SMILESCC(C)(O)CCOC(=O)c1ccc(C(=O)C(C)(C)C(C)(C)OCC2CCC(COC(=O)c3ccc(C(=O)C(C)(C)O)cc3)CC2)cc1
InChIInChI=1S/C38H52O9/c1-35(2,43)21-22-45-33(41)29-17-13-27(14-18-29)31(39)36(3,4)38(7,8)47-24-26-11-9-25(10-12-26)23-46-34(42)30-19-15-28(16-20-30)32(40)37(5,6)44/h13-20,25-26,43-44H,9-12,21-24H2,1-8H3
InChIKeyADDUBYBMYRHTET-UHFFFAOYSA-N
MW652.82 g/mol
LogP6.63
Rot. Bonds15

About (3-hydroxy-3-methylbutyl) 4-[3-[[4-[[4-(2-hydroxy-2-methylpropanoyl)benzoyl]oxymethyl]cyclohexyl]methoxy]-2,2,3-trimethylbutanoyl]benzoate

(3-hydroxy-3-methylbutyl) 4-[3-[[4-[[4-(2-hydroxy-2-methylpropanoyl)benzoyl]oxymethyl]cyclohexyl]methoxy]-2,2,3-trimethylbutanoyl]benzoate (PubChem CID 155171199) has the molecular formula C38H52O9 and a molecular weight of 652.82 g/mol. Its IUPAC name is (3-hydroxy-3-methylbutyl) 4-[3-[[4-[[4-(2-hydroxy-2-methylpropanoyl)benzoyl]oxymethyl]cyclohexyl]methoxy]-2,2,3-trimethylbutanoyl]benzoate.

Molecular Properties

Compound Name(3-hydroxy-3-methylbutyl) 4-[3-[[4-[[4-(2-hydroxy-2-methylpropanoyl)benzoyl]oxymethyl]cyclohexyl]methoxy]-2,2,3-trimethylbutanoyl]benzoate
PubChem CID155171199
Molecular FormulaC38H52O9
Molecular Weight652.82 g/mol
Exact Mass652.36
IUPAC Name(3-hydroxy-3-methylbutyl) 4-[3-[[4-[[4-(2-hydroxy-2-methylpropanoyl)benzoyl]oxymethyl]cyclohexyl]methoxy]-2,2,3-trimethylbutanoyl]benzoate
SMILESCC(C)(O)CCOC(=O)c1ccc(C(=O)C(C)(C)C(C)(C)OCC2CCC(COC(=O)c3ccc(C(=O)C(C)(C)O)cc3)CC2)cc1
InChIInChI=1S/C38H52O9/c1-35(2,43)21-22-45-33(41)29-17-13-27(14-18-29)31(39)36(3,4)38(7,8)47-24-26-11-9-25(10-12-26)23-46-34(42)30-19-15-28(16-20-30)32(40)37(5,6)44/h13-20,25-26,43-44H,9-12,21-24H2,1-8H3
InChIKeyADDUBYBMYRHTET-UHFFFAOYSA-N
XLogP6.63
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.82
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3-hydroxy-3-methylbutyl) 4-[3-[[4-[[4-(2-hydroxy-2-methylpropanoyl)benzoyl]oxymethyl]cyclohexyl]methoxy]-2,2,3-trimethylbutanoyl]benzoate with MolForge

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Related Compounds

[4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate
CID 170233398
2,3-dimethylbutane;4-(3,3-dimethylbutoxycarbonyl)benzoic acid;4-[(4-methylcyclohexyl)methoxycarbonyl]benzoic acid;2-methylpropane
CID 142315569
4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 54349547
[4-[(4-fluorobenzoyl)oxymethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 59172643
[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate
CID 59950478
[4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate
CID 144946673
1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate
CID 54489538
tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate
CID 135308581
methane;methoxymethyl 4-acetylbenzoate;[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate
CID 160989443
4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate
CID 91700807
(3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate
CID 79355200

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylbutyl) 4-[3-[[4-[[4-(2-hydroxy-2-methylpropanoyl)benzoyl]oxymethyl]cyclohexyl]methoxy]-2,2,3-trimethylbutanoyl]benzoate?
The IUPAC name of (3-hydroxy-3-methylbutyl) 4-[3-[[4-[[4-(2-hydroxy-2-methylpropanoyl)benzoyl]oxymethyl]cyclohexyl]methoxy]-2,2,3-trimethylbutanoyl]benzoate (CID 155171199) is (3-hydroxy-3-methylbutyl) 4-[3-[[4-[[4-(2-hydroxy-2-methylpropanoyl)benzoyl]oxymethyl]cyclohexyl]methoxy]-2,2,3-trimethylbutanoyl]benzoate.
What is the SMILES notation for (3-hydroxy-3-methylbutyl) 4-[3-[[4-[[4-(2-hydroxy-2-methylpropanoyl)benzoyl]oxymethyl]cyclohexyl]methoxy]-2,2,3-trimethylbutanoyl]benzoate?
The canonical SMILES for (3-hydroxy-3-methylbutyl) 4-[3-[[4-[[4-(2-hydroxy-2-methylpropanoyl)benzoyl]oxymethyl]cyclohexyl]methoxy]-2,2,3-trimethylbutanoyl]benzoate is CC(C)(O)CCOC(=O)c1ccc(C(=O)C(C)(C)C(C)(C)OCC2CCC(COC(=O)c3ccc(C(=O)C(C)(C)O)cc3)CC2)cc1.
What is the InChIKey of (3-hydroxy-3-methylbutyl) 4-[3-[[4-[[4-(2-hydroxy-2-methylpropanoyl)benzoyl]oxymethyl]cyclohexyl]methoxy]-2,2,3-trimethylbutanoyl]benzoate?
The InChIKey is ADDUBYBMYRHTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O9/c1-35(2,43)21-22-45-33(41)29-17-13-27(14-18-29)31(39)36(3,4)38(7,8)47-24-26-11-9-25(10-12-26)23-46-34(42)30-19-15-28(16-20-30)32(40)37(5,6)44/h13-20,25-26,43-44H,9-12,21-24H2,1-8H3.
What are the key properties of (3-hydroxy-3-methylbutyl) 4-[3-[[4-[[4-(2-hydroxy-2-methylpropanoyl)benzoyl]oxymethyl]cyclohexyl]methoxy]-2,2,3-trimethylbutanoyl]benzoate?
(3-hydroxy-3-methylbutyl) 4-[3-[[4-[[4-(2-hydroxy-2-methylpropanoyl)benzoyl]oxymethyl]cyclohexyl]methoxy]-2,2,3-trimethylbutanoyl]benzoate has a molecular weight of 652.82 g/mol, XLogP of 6.63, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylbutyl) 4-[3-[[4-[[4-(2-hydroxy-2-methylpropanoyl)benzoyl]oxymethyl]cyclohexyl]methoxy]-2,2,3-trimethylbutanoyl]benzoate is sourced from PubChem (CID 155171199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).