methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate

C22H36O3 — CID 19865079

IUPACmethyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate
SMILESCOC(=O)CCCC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H36O3/c1-20(2,3)15-13-16(21(4,5)6)19(24)17(14-15)22(7,8)12-10-11-18(23)25-9/h13-14,24H,10-12H2,1-9H3
InChIKeyYCPMXPCDJXBMFP-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.61
Rot. Bonds5

About methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate

methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate (PubChem CID 19865079) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate
PubChem CID19865079
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Namemethyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate
SMILESCOC(=O)CCCC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H36O3/c1-20(2,3)15-13-16(21(4,5)6)19(24)17(14-15)22(7,8)12-10-11-18(23)25-9/h13-14,24H,10-12H2,1-9H3
InChIKeyYCPMXPCDJXBMFP-UHFFFAOYSA-N
XLogP5.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-(2-hydroxy-3,5-dimethylphenyl)-5-methylhexanoate
CID 19864962
methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate
CID 166737137
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate
CID 19864950
methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate
CID 87411500
methyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate
CID 56627432
methyl 5-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
CID 23180142
methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
CID 18986362
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524
(3,5-ditert-butyl-2-hydroxyphenyl) decanoate
CID 174769108
3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
CID 54423476
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate?
The IUPAC name of methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate (CID 19865079) is methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate.
What is the SMILES notation for methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate?
The canonical SMILES for methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate is COC(=O)CCCC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate?
The InChIKey is YCPMXPCDJXBMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-20(2,3)15-13-16(21(4,5)6)19(24)17(14-15)22(7,8)12-10-11-18(23)25-9/h13-14,24H,10-12H2,1-9H3.
What are the key properties of methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate?
methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate has a molecular weight of 348.53 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate is sourced from PubChem (CID 19865079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).