1-O-butyl 3-O-[2-(3,5-diethyl-4-hydroxyphenyl)-2-ethylbutyl] 2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate

C43H74N2O5 — CID 171774568

IUPAC1-O-butyl 3-O-[2-(3,5-diethyl-4-hydroxyphenyl)-2-ethylbutyl] 2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate
SMILESCCCCOC(=O)C(C(=O)OCC(CC)(CC)c1cc(CC)c(O)c(CC)c1)(C1CC(C)(C)N(C)C(C)(C)C1)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C43H74N2O5/c1-16-21-22-49-36(47)43(33-25-38(6,7)44(14)39(8,9)26-33,34-27-40(10,11)45(15)41(12,13)28-34)37(48)50-29-42(19-4,20-5)32-23-30(17-2)35(46)31(18-3)24-32/h23-24,33-34,46H,16-22,25-29H2,1-15H3
InChIKeyGJLHUCNFNOUIPM-UHFFFAOYSA-N
MW699.07 g/mol
LogP9.25
Rot. Bonds14

About 1-O-butyl 3-O-[2-(3,5-diethyl-4-hydroxyphenyl)-2-ethylbutyl] 2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate

1-O-butyl 3-O-[2-(3,5-diethyl-4-hydroxyphenyl)-2-ethylbutyl] 2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate (PubChem CID 171774568) has the molecular formula C43H74N2O5 and a molecular weight of 699.07 g/mol. Its IUPAC name is 1-O-butyl 3-O-[2-(3,5-diethyl-4-hydroxyphenyl)-2-ethylbutyl] 2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-[2-(3,5-diethyl-4-hydroxyphenyl)-2-ethylbutyl] 2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate
PubChem CID171774568
Molecular FormulaC43H74N2O5
Molecular Weight699.07 g/mol
Exact Mass698.56
IUPAC Name1-O-butyl 3-O-[2-(3,5-diethyl-4-hydroxyphenyl)-2-ethylbutyl] 2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate
SMILESCCCCOC(=O)C(C(=O)OCC(CC)(CC)c1cc(CC)c(O)c(CC)c1)(C1CC(C)(C)N(C)C(C)(C)C1)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C43H74N2O5/c1-16-21-22-49-36(47)43(33-25-38(6,7)44(14)39(8,9)26-33,34-27-40(10,11)45(15)41(12,13)28-34)37(48)50-29-42(19-4,20-5)32-23-30(17-2)35(46)31(18-3)24-32/h23-24,33-34,46H,16-22,25-29H2,1-15H3
InChIKeyGJLHUCNFNOUIPM-UHFFFAOYSA-N
XLogP9.25
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.07
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanoic acid
CID 175327402
4-butoxy-2,6-diethylphenol;4-butoxy-2,6-dimethylphenol
CID 175396015
(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[hydroperoxy-(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]hexanoate
CID 59882771
(1,2,2,6,6-pentamethylpiperidin-4-yl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-formyl-2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxymethyl]heptanoate
CID 146322192
3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid
CID 87839503
[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] propanoate
CID 175064164
1-O-butyl 3-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate
CID 68730894
1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-3-yl)propanedioate
CID 54287284
nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate
CID 151261849
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanedioate
CID 176897785
1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
CID 119025395
4-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)heptadecyl]-1,2,2,6,6-pentamethylpiperidine;carboxy carboxyoxycarbonyl carbonate
CID 87947023

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-[2-(3,5-diethyl-4-hydroxyphenyl)-2-ethylbutyl] 2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate?
The IUPAC name of 1-O-butyl 3-O-[2-(3,5-diethyl-4-hydroxyphenyl)-2-ethylbutyl] 2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate (CID 171774568) is 1-O-butyl 3-O-[2-(3,5-diethyl-4-hydroxyphenyl)-2-ethylbutyl] 2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate.
What is the SMILES notation for 1-O-butyl 3-O-[2-(3,5-diethyl-4-hydroxyphenyl)-2-ethylbutyl] 2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate?
The canonical SMILES for 1-O-butyl 3-O-[2-(3,5-diethyl-4-hydroxyphenyl)-2-ethylbutyl] 2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate is CCCCOC(=O)C(C(=O)OCC(CC)(CC)c1cc(CC)c(O)c(CC)c1)(C1CC(C)(C)N(C)C(C)(C)C1)C1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of 1-O-butyl 3-O-[2-(3,5-diethyl-4-hydroxyphenyl)-2-ethylbutyl] 2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate?
The InChIKey is GJLHUCNFNOUIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H74N2O5/c1-16-21-22-49-36(47)43(33-25-38(6,7)44(14)39(8,9)26-33,34-27-40(10,11)45(15)41(12,13)28-34)37(48)50-29-42(19-4,20-5)32-23-30(17-2)35(46)31(18-3)24-32/h23-24,33-34,46H,16-22,25-29H2,1-15H3.
What are the key properties of 1-O-butyl 3-O-[2-(3,5-diethyl-4-hydroxyphenyl)-2-ethylbutyl] 2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate?
1-O-butyl 3-O-[2-(3,5-diethyl-4-hydroxyphenyl)-2-ethylbutyl] 2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate has a molecular weight of 699.07 g/mol, XLogP of 9.25, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-[2-(3,5-diethyl-4-hydroxyphenyl)-2-ethylbutyl] 2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate is sourced from PubChem (CID 171774568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).