bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)pentyl]propanedioate

C41H68N2O5 — CID 87160213

IUPACbis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)pentyl]propanedioate
SMILESC=C(C)c1cc(C(CCCC)C(C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C41H68N2O5/c1-17-18-19-30(27-20-31(26(2)3)34(44)32(21-27)37(4,5)6)33(35(45)47-28-22-38(7,8)42(15)39(9,10)23-28)36(46)48-29-24-40(11,12)43(16)41(13,14)25-29/h20-21,28-30,33,44H,2,17-19,22-25H2,1,3-16H3
InChIKeyBCVCKZANHZCSRM-UHFFFAOYSA-N
MW669.00 g/mol
LogP9.00
Rot. Bonds10

About bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)pentyl]propanedioate

bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)pentyl]propanedioate (PubChem CID 87160213) has the molecular formula C41H68N2O5 and a molecular weight of 669.00 g/mol. Its IUPAC name is bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)pentyl]propanedioate.

Molecular Properties

Compound Namebis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)pentyl]propanedioate
PubChem CID87160213
Molecular FormulaC41H68N2O5
Molecular Weight669.00 g/mol
Exact Mass668.51
IUPAC Namebis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)pentyl]propanedioate
SMILESC=C(C)c1cc(C(CCCC)C(C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C41H68N2O5/c1-17-18-19-30(27-20-31(26(2)3)34(44)32(21-27)37(4,5)6)33(35(45)47-28-22-38(7,8)42(15)39(9,10)23-28)36(46)48-29-24-40(11,12)43(16)41(13,14)25-29/h20-21,28-30,33,44H,2,17-19,22-25H2,1,3-16H3
InChIKeyBCVCKZANHZCSRM-UHFFFAOYSA-N
XLogP9.00
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.00
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)pentyl]propanedioate?
The IUPAC name of bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)pentyl]propanedioate (CID 87160213) is bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)pentyl]propanedioate.
What is the SMILES notation for bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)pentyl]propanedioate?
The canonical SMILES for bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)pentyl]propanedioate is C=C(C)c1cc(C(CCCC)C(C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)cc(C(C)(C)C)c1O.
What is the InChIKey of bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)pentyl]propanedioate?
The InChIKey is BCVCKZANHZCSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68N2O5/c1-17-18-19-30(27-20-31(26(2)3)34(44)32(21-27)37(4,5)6)33(35(45)47-28-22-38(7,8)42(15)39(9,10)23-28)36(46)48-29-24-40(11,12)43(16)41(13,14)25-29/h20-21,28-30,33,44H,2,17-19,22-25H2,1,3-16H3.
What are the key properties of bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)pentyl]propanedioate?
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)pentyl]propanedioate has a molecular weight of 669.00 g/mol, XLogP of 9.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)pentyl]propanedioate is sourced from PubChem (CID 87160213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).