3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethyl-1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)hexoxy]-3-oxopropanoic acid

C46H80N2O5 — CID 54120015

IUPAC3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethyl-1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)hexoxy]-3-oxopropanoic acid
SMILESCCCCC(CC)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(OC(=O)CC(=O)O)(C1CC(C)(C)N(C)C(C)(C)C1)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C46H80N2O5/c1-19-21-22-45(20-2,26-31-23-34(39(3,4)5)38(52)35(24-31)40(6,7)8)46(53-37(51)25-36(49)50,32-27-41(9,10)47(17)42(11,12)28-32)33-29-43(13,14)48(18)44(15,16)30-33/h23-24,32-33,52H,19-22,25-30H2,1-18H3,(H,49,50)
InChIKeyNNAAEBJJYDOYLS-UHFFFAOYSA-N
MW741.15 g/mol
LogP10.67
Rot. Bonds12

About 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethyl-1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)hexoxy]-3-oxopropanoic acid

3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethyl-1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)hexoxy]-3-oxopropanoic acid (PubChem CID 54120015) has the molecular formula C46H80N2O5 and a molecular weight of 741.15 g/mol. Its IUPAC name is 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethyl-1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)hexoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethyl-1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)hexoxy]-3-oxopropanoic acid
PubChem CID54120015
Molecular FormulaC46H80N2O5
Molecular Weight741.15 g/mol
Exact Mass740.61
IUPAC Name3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethyl-1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)hexoxy]-3-oxopropanoic acid
SMILESCCCCC(CC)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(OC(=O)CC(=O)O)(C1CC(C)(C)N(C)C(C)(C)C1)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C46H80N2O5/c1-19-21-22-45(20-2,26-31-23-34(39(3,4)5)38(52)35(24-31)40(6,7)8)46(53-37(51)25-36(49)50,32-27-41(9,10)47(17)42(11,12)28-32)33-29-43(13,14)48(18)44(15,16)30-33/h23-24,32-33,52H,19-22,25-30H2,1-18H3,(H,49,50)
InChIKeyNNAAEBJJYDOYLS-UHFFFAOYSA-N
XLogP10.67
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.15
LogP ≤ 510.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethyl-1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)hexoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethyl-1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)hexoxy]-3-oxopropanoic acid (CID 54120015) is 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethyl-1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)hexoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethyl-1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)hexoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethyl-1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)hexoxy]-3-oxopropanoic acid is CCCCC(CC)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(OC(=O)CC(=O)O)(C1CC(C)(C)N(C)C(C)(C)C1)C1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethyl-1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)hexoxy]-3-oxopropanoic acid?
The InChIKey is NNAAEBJJYDOYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H80N2O5/c1-19-21-22-45(20-2,26-31-23-34(39(3,4)5)38(52)35(24-31)40(6,7)8)46(53-37(51)25-36(49)50,32-27-41(9,10)47(17)42(11,12)28-32)33-29-43(13,14)48(18)44(15,16)30-33/h23-24,32-33,52H,19-22,25-30H2,1-18H3,(H,49,50).
What are the key properties of 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethyl-1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)hexoxy]-3-oxopropanoic acid?
3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethyl-1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)hexoxy]-3-oxopropanoic acid has a molecular weight of 741.15 g/mol, XLogP of 10.67, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethyl-1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)hexoxy]-3-oxopropanoic acid is sourced from PubChem (CID 54120015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).