methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate

C32H46O6 — CID 146363427

IUPACmethyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
SMILESCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)CCC(C)(C)c2cc(C(=O)OC)cc(C(C)(C)C)c2O)c1
InChIInChI=1S/C32H46O6/c1-29(2,3)21-15-19(27(35)37-11)17-23(25(21)33)31(7,8)13-14-32(9,10)24-18-20(28(36)38-12)16-22(26(24)34)30(4,5)6/h15-18,33-34H,13-14H2,1-12H3
InChIKeyPXGCEPZRJJJOGU-UHFFFAOYSA-N
MW526.71 g/mol
LogP7.30
Rot. Bonds7

About methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate

methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate (PubChem CID 146363427) has the molecular formula C32H46O6 and a molecular weight of 526.71 g/mol. Its IUPAC name is methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
PubChem CID146363427
Molecular FormulaC32H46O6
Molecular Weight526.71 g/mol
Exact Mass526.33
IUPAC Namemethyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
SMILESCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)CCC(C)(C)c2cc(C(=O)OC)cc(C(C)(C)C)c2O)c1
InChIInChI=1S/C32H46O6/c1-29(2,3)21-15-19(27(35)37-11)17-23(25(21)33)31(7,8)13-14-32(9,10)24-18-20(28(36)38-12)16-22(26(24)34)30(4,5)6/h15-18,33-34H,13-14H2,1-12H3
InChIKeyPXGCEPZRJJJOGU-UHFFFAOYSA-N
XLogP7.30
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate with MolForge

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Related Compounds

methyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate
CID 142287638
methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
CID 14096576
methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate
CID 19865079
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
CID 54423476
methyl 3,4-ditert-butylbenzoate
CID 14173309
methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate
CID 166737137
1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate
CID 22408801
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 20658701
2-cyanoethyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 3806115
2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid
CID 161134814

Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate?
The IUPAC name of methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate (CID 146363427) is methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate is COC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)CCC(C)(C)c2cc(C(=O)OC)cc(C(C)(C)C)c2O)c1.
What is the InChIKey of methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate?
The InChIKey is PXGCEPZRJJJOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O6/c1-29(2,3)21-15-19(27(35)37-11)17-23(25(21)33)31(7,8)13-14-32(9,10)24-18-20(28(36)38-12)16-22(26(24)34)30(4,5)6/h15-18,33-34H,13-14H2,1-12H3.
What are the key properties of methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate?
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate has a molecular weight of 526.71 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate is sourced from PubChem (CID 146363427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).