6-[3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoyloxy]hexyl 3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate

C50H80O10P2 — CID 58856276

IUPAC6-[3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoyloxy]hexyl 3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate
SMILESCCCCC1(CC)COP(Oc2ccc(CCC(=O)OCCCCCCOC(=O)CCc3ccc(OP4OCC(CC)(CCCC)CO4)c(C(C)(C)C)c3)cc2C(C)(C)C)OC1
InChIInChI=1S/C50H80O10P2/c1-11-15-29-49(13-3)35-55-61(56-36-49)59-43-25-21-39(33-41(43)47(5,6)7)23-27-45(51)53-31-19-17-18-20-32-54-46(52)28-24-40-22-26-44(42(34-40)48(8,9)10)60-62-57-37-50(14-4,38-58-62)30-16-12-2/h21-22,25-26,33-34H,11-20,23-24,27-32,35-38H2,1-10H3
InChIKeyJMRWPUVFLYTCFQ-UHFFFAOYSA-N
MW903.13 g/mol
LogP13.97
Rot. Bonds25

About 6-[3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoyloxy]hexyl 3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate

6-[3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoyloxy]hexyl 3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate (PubChem CID 58856276) has the molecular formula C50H80O10P2 and a molecular weight of 903.13 g/mol. Its IUPAC name is 6-[3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoyloxy]hexyl 3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Name6-[3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoyloxy]hexyl 3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate
PubChem CID58856276
Molecular FormulaC50H80O10P2
Molecular Weight903.13 g/mol
Exact Mass902.52
IUPAC Name6-[3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoyloxy]hexyl 3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate
SMILESCCCCC1(CC)COP(Oc2ccc(CCC(=O)OCCCCCCOC(=O)CCc3ccc(OP4OCC(CC)(CCCC)CO4)c(C(C)(C)C)c3)cc2C(C)(C)C)OC1
InChIInChI=1S/C50H80O10P2/c1-11-15-29-49(13-3)35-55-61(56-36-49)59-43-25-21-39(33-41(43)47(5,6)7)23-27-45(51)53-31-19-17-18-20-32-54-46(52)28-24-40-22-26-44(42(34-40)48(8,9)10)60-62-57-37-50(14-4,38-58-62)30-16-12-2/h21-22,25-26,33-34H,11-20,23-24,27-32,35-38H2,1-10H3
InChIKeyJMRWPUVFLYTCFQ-UHFFFAOYSA-N
XLogP13.97
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.13
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoyloxy]hexyl 3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate with MolForge

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Related Compounds

Antioxidant 1010
CID 64819
Bis(2,4-di-tert-butylphenyl)pentaerythritol diphosphite
CID 93101
Hexamethylene glycol bis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate)
CID 64870
3,9-Bis(2-(3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propionyloxy)-1,1-dimethylethyl)-2,4,8,10-tetraoxaspiro(5.5)undecane
CID 11115306
Bis(2,6-di-tert-butyl-4-methylphenyl)pentaerythritol diphosphite
CID 3601357
Bis(2,4,6-tri-tert-butylphenyl) pentaerythritol diphosphite
CID 11136311
Pentaerythritol tris(3,5-di-tert-butyl-4-hydroxyhydrocinnamate)
CID 14401630
Bis(2,4-di-tert-butylphenyl) pentaerythritol diphosphate
CID 14569991
Pentaerythritol bis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate)
CID 87747876
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 1,1'-(2,2-dimethyl-1,3-propanediyl) ester
CID 82673
Octadecyl 3-[3,5-ditert-butyl-4-[hydroxy(1,1,2,2,2-pentafluoroethoxy)phosphanyl]oxyphenyl]propanoate
CID 19889112
Octadecyl 3-[3,5-ditert-butyl-4-[[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-(trifluoromethoxy)phosphanyl]oxyphenyl]propanoate
CID 19889117

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoyloxy]hexyl 3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate?
The IUPAC name of 6-[3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoyloxy]hexyl 3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate (CID 58856276) is 6-[3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoyloxy]hexyl 3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate.
What is the SMILES notation for 6-[3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoyloxy]hexyl 3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate?
The canonical SMILES for 6-[3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoyloxy]hexyl 3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate is CCCCC1(CC)COP(Oc2ccc(CCC(=O)OCCCCCCOC(=O)CCc3ccc(OP4OCC(CC)(CCCC)CO4)c(C(C)(C)C)c3)cc2C(C)(C)C)OC1.
What is the InChIKey of 6-[3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoyloxy]hexyl 3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate?
The InChIKey is JMRWPUVFLYTCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H80O10P2/c1-11-15-29-49(13-3)35-55-61(56-36-49)59-43-25-21-39(33-41(43)47(5,6)7)23-27-45(51)53-31-19-17-18-20-32-54-46(52)28-24-40-22-26-44(42(34-40)48(8,9)10)60-62-57-37-50(14-4,38-58-62)30-16-12-2/h21-22,25-26,33-34H,11-20,23-24,27-32,35-38H2,1-10H3.
What are the key properties of 6-[3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoyloxy]hexyl 3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate?
6-[3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoyloxy]hexyl 3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate has a molecular weight of 903.13 g/mol, XLogP of 13.97, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoyloxy]hexyl 3-[3-tert-butyl-4-[(5-butyl-5-ethyl-1,3,2-dioxaphosphinan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 58856276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).