(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) (E)-10-(4-diphenylphosphanylphenyl)-8-phenyldodec-5-enoate

C45H56NO3P — CID 135242638

IUPAC(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) (E)-10-(4-diphenylphosphanylphenyl)-8-phenyldodec-5-enoate
SMILESCCC(CC(C/C=C/CCCC(=O)OC1CC(C)(C)N(O)C(C)(C)C1)c1ccccc1)c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H56NO3P/c1-6-35(37-28-30-42(31-29-37)50(40-23-15-10-16-24-40)41-25-17-11-18-26-41)32-38(36-20-13-9-14-21-36)22-12-7-8-19-27-43(47)49-39-33-44(2,3)46(48)45(4,5)34-39/h7,9-18,20-21,23-26,28-31,35,38-39,48H,6,8,19,22,27,32-34H2,1-5H3/b12-7+
InChIKeyNAQZJPVDMAMQAR-KPKJPENVSA-N
MW689.92 g/mol
LogP10.18
Rot. Bonds15

About (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) (E)-10-(4-diphenylphosphanylphenyl)-8-phenyldodec-5-enoate

(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) (E)-10-(4-diphenylphosphanylphenyl)-8-phenyldodec-5-enoate (PubChem CID 135242638) has the molecular formula C45H56NO3P and a molecular weight of 689.92 g/mol. Its IUPAC name is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) (E)-10-(4-diphenylphosphanylphenyl)-8-phenyldodec-5-enoate.

Molecular Properties

Compound Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) (E)-10-(4-diphenylphosphanylphenyl)-8-phenyldodec-5-enoate
PubChem CID135242638
Molecular FormulaC45H56NO3P
Molecular Weight689.92 g/mol
Exact Mass689.40
IUPAC Name(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) (E)-10-(4-diphenylphosphanylphenyl)-8-phenyldodec-5-enoate
SMILESCCC(CC(C/C=C/CCCC(=O)OC1CC(C)(C)N(O)C(C)(C)C1)c1ccccc1)c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H56NO3P/c1-6-35(37-28-30-42(31-29-37)50(40-23-15-10-16-24-40)41-25-17-11-18-26-41)32-38(36-20-13-9-14-21-36)22-12-7-8-19-27-43(47)49-39-33-44(2,3)46(48)45(4,5)34-39/h7,9-18,20-21,23-26,28-31,35,38-39,48H,6,8,19,22,27,32-34H2,1-5H3/b12-7+
InChIKeyNAQZJPVDMAMQAR-KPKJPENVSA-N
XLogP10.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.92
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) (E)-10-(4-diphenylphosphanylphenyl)-8-phenyldodec-5-enoate?
The IUPAC name of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) (E)-10-(4-diphenylphosphanylphenyl)-8-phenyldodec-5-enoate (CID 135242638) is (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) (E)-10-(4-diphenylphosphanylphenyl)-8-phenyldodec-5-enoate.
What is the SMILES notation for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) (E)-10-(4-diphenylphosphanylphenyl)-8-phenyldodec-5-enoate?
The canonical SMILES for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) (E)-10-(4-diphenylphosphanylphenyl)-8-phenyldodec-5-enoate is CCC(CC(C/C=C/CCCC(=O)OC1CC(C)(C)N(O)C(C)(C)C1)c1ccccc1)c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) (E)-10-(4-diphenylphosphanylphenyl)-8-phenyldodec-5-enoate?
The InChIKey is NAQZJPVDMAMQAR-KPKJPENVSA-N. The full InChI is InChI=1S/C45H56NO3P/c1-6-35(37-28-30-42(31-29-37)50(40-23-15-10-16-24-40)41-25-17-11-18-26-41)32-38(36-20-13-9-14-21-36)22-12-7-8-19-27-43(47)49-39-33-44(2,3)46(48)45(4,5)34-39/h7,9-18,20-21,23-26,28-31,35,38-39,48H,6,8,19,22,27,32-34H2,1-5H3/b12-7+.
What are the key properties of (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) (E)-10-(4-diphenylphosphanylphenyl)-8-phenyldodec-5-enoate?
(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) (E)-10-(4-diphenylphosphanylphenyl)-8-phenyldodec-5-enoate has a molecular weight of 689.92 g/mol, XLogP of 10.18, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) (E)-10-(4-diphenylphosphanylphenyl)-8-phenyldodec-5-enoate is sourced from PubChem (CID 135242638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).