1-O-[5-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl] 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate

C42H72N2O5 — CID 87403894

IUPAC1-O-[5-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl] 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate
SMILESCN1C(C)(C)CC(OC(=O)C(C(=O)OCCCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C42H72N2O5/c1-37(2,3)31-22-28(23-32(34(31)45)38(4,5)6)20-18-17-19-21-48-35(46)33(29-24-39(7,8)43(15)40(9,10)25-29)36(47)49-30-26-41(11,12)44(16)42(13,14)27-30/h22-23,29-30,33,45H,17-21,24-27H2,1-16H3
InChIKeyASTWTLSGKZWLPF-UHFFFAOYSA-N
MW685.05 g/mol
LogP8.95
Rot. Bonds10

About 1-O-[5-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl] 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate

1-O-[5-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl] 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate (PubChem CID 87403894) has the molecular formula C42H72N2O5 and a molecular weight of 685.05 g/mol. Its IUPAC name is 1-O-[5-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl] 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate.

Molecular Properties

Compound Name1-O-[5-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl] 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate
PubChem CID87403894
Molecular FormulaC42H72N2O5
Molecular Weight685.05 g/mol
Exact Mass684.54
IUPAC Name1-O-[5-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl] 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate
SMILESCN1C(C)(C)CC(OC(=O)C(C(=O)OCCCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C42H72N2O5/c1-37(2,3)31-22-28(23-32(34(31)45)38(4,5)6)20-18-17-19-21-48-35(46)33(29-24-39(7,8)43(15)40(9,10)25-29)36(47)49-30-26-41(11,12)44(16)42(13,14)27-30/h22-23,29-30,33,45H,17-21,24-27H2,1-16H3
InChIKeyASTWTLSGKZWLPF-UHFFFAOYSA-N
XLogP8.95
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.05
LogP ≤ 58.95
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'}

Analyze 1-O-[5-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl] 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate with MolForge

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Related Compounds

[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] propanoate
CID 175064164
(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2,3-trimethylbutanoate
CID 143162480
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-cyclopropyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate
CID 91448406
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
[1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2,6,6-tetramethylpiperidin-4-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19044858
4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate
CID 545786
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanedioate
CID 176897785
2,6-ditert-butyl-4-[2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]propyl]phenol
CID 90741452
4-O-[3-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]phenyl]phenoxy]carbonyl-5-[4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybutanoyl]oxyphenyl] 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate
CID 58030547
3-(3,5-ditert-butyl-4-hydroxyphenyl)propyl 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]sulfanylacetate
CID 3909668
[1-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-2,2,6,6-tetramethylpiperidin-4-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139795417
bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate
CID 141077542

Frequently Asked Questions

What is the IUPAC name of 1-O-[5-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl] 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate?
The IUPAC name of 1-O-[5-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl] 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate (CID 87403894) is 1-O-[5-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl] 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate.
What is the SMILES notation for 1-O-[5-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl] 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate?
The canonical SMILES for 1-O-[5-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl] 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate is CN1C(C)(C)CC(OC(=O)C(C(=O)OCCCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C.
What is the InChIKey of 1-O-[5-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl] 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate?
The InChIKey is ASTWTLSGKZWLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N2O5/c1-37(2,3)31-22-28(23-32(34(31)45)38(4,5)6)20-18-17-19-21-48-35(46)33(29-24-39(7,8)43(15)40(9,10)25-29)36(47)49-30-26-41(11,12)44(16)42(13,14)27-30/h22-23,29-30,33,45H,17-21,24-27H2,1-16H3.
What are the key properties of 1-O-[5-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl] 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate?
1-O-[5-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl] 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate has a molecular weight of 685.05 g/mol, XLogP of 8.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[5-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl] 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate is sourced from PubChem (CID 87403894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).