2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyloxy]ethyldisulfanyl]ethyl 3,5-didodecoxybenzoate

C57H105O15PS2 — CID 160957467

IUPAC2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyloxy]ethyldisulfanyl]ethyl 3,5-didodecoxybenzoate
SMILESCCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(C(=O)OCCSSCCOC(=O)CCCCOCCOCCOCCOCCOCCOCCOCCP(C)(=O)OCC)c1
InChIInChI=1S/C57H105O15PS2/c1-5-8-10-12-14-16-18-20-22-25-30-68-54-50-53(51-55(52-54)69-31-26-23-21-19-17-15-13-11-9-6-2)57(59)71-46-49-75-74-48-45-70-56(58)28-24-27-29-61-32-33-62-34-35-63-36-37-64-38-39-65-40-41-66-42-43-67-44-47-73(4,60)72-7-3/h50-52H,5-49H2,1-4H3
InChIKeySWORTUKQWVGNCU-UHFFFAOYSA-N
MW1125.56 g/mol
LogP13.60
Rot. Bonds60

About 2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyloxy]ethyldisulfanyl]ethyl 3,5-didodecoxybenzoate

2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyloxy]ethyldisulfanyl]ethyl 3,5-didodecoxybenzoate (PubChem CID 160957467) has the molecular formula C57H105O15PS2 and a molecular weight of 1125.56 g/mol. Its IUPAC name is 2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyloxy]ethyldisulfanyl]ethyl 3,5-didodecoxybenzoate.

Molecular Properties

Compound Name2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyloxy]ethyldisulfanyl]ethyl 3,5-didodecoxybenzoate
PubChem CID160957467
Molecular FormulaC57H105O15PS2
Molecular Weight1125.56 g/mol
Exact Mass1124.66
IUPAC Name2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyloxy]ethyldisulfanyl]ethyl 3,5-didodecoxybenzoate
SMILESCCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(C(=O)OCCSSCCOC(=O)CCCCOCCOCCOCCOCCOCCOCCOCCP(C)(=O)OCC)c1
InChIInChI=1S/C57H105O15PS2/c1-5-8-10-12-14-16-18-20-22-25-30-68-54-50-53(51-55(52-54)69-31-26-23-21-19-17-15-13-11-9-6-2)57(59)71-46-49-75-74-48-45-70-56(58)28-24-27-29-61-32-33-62-34-35-63-36-37-64-38-39-65-40-41-66-42-43-67-44-47-73(4,60)72-7-3/h50-52H,5-49H2,1-4H3
InChIKeySWORTUKQWVGNCU-UHFFFAOYSA-N
XLogP13.60
TPSA161.97 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds60
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.56
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyloxy]ethyldisulfanyl]ethyl 3,5-didodecoxybenzoate with MolForge

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Related Compounds

2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate
CID 102270700
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
2-(2-hexoxyethoxy)ethyl octadecanoate
CID 139604732
2-dodecoxyethyl octadecanoate
CID 23042460
2-pentoxyethyl hexadecanoate
CID 139604749
2-(2-pentoxyethoxy)ethyl tetradecanoate
CID 139604741
2-[3-[3-carbamoyl-5-[2-(2-hexanoyloxyethylsulfanyl)ethoxy]phenoxy]propylsulfanyl]ethyl hexanoate
CID 174322000
6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
CID 91692824
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350
octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate
CID 121470527

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyloxy]ethyldisulfanyl]ethyl 3,5-didodecoxybenzoate?
The IUPAC name of 2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyloxy]ethyldisulfanyl]ethyl 3,5-didodecoxybenzoate (CID 160957467) is 2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyloxy]ethyldisulfanyl]ethyl 3,5-didodecoxybenzoate.
What is the SMILES notation for 2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyloxy]ethyldisulfanyl]ethyl 3,5-didodecoxybenzoate?
The canonical SMILES for 2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyloxy]ethyldisulfanyl]ethyl 3,5-didodecoxybenzoate is CCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(C(=O)OCCSSCCOC(=O)CCCCOCCOCCOCCOCCOCCOCCOCCP(C)(=O)OCC)c1.
What is the InChIKey of 2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyloxy]ethyldisulfanyl]ethyl 3,5-didodecoxybenzoate?
The InChIKey is SWORTUKQWVGNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H105O15PS2/c1-5-8-10-12-14-16-18-20-22-25-30-68-54-50-53(51-55(52-54)69-31-26-23-21-19-17-15-13-11-9-6-2)57(59)71-46-49-75-74-48-45-70-56(58)28-24-27-29-61-32-33-62-34-35-63-36-37-64-38-39-65-40-41-66-42-43-67-44-47-73(4,60)72-7-3/h50-52H,5-49H2,1-4H3.
What are the key properties of 2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyloxy]ethyldisulfanyl]ethyl 3,5-didodecoxybenzoate?
2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyloxy]ethyldisulfanyl]ethyl 3,5-didodecoxybenzoate has a molecular weight of 1125.56 g/mol, XLogP of 13.60, 60 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyloxy]ethyldisulfanyl]ethyl 3,5-didodecoxybenzoate is sourced from PubChem (CID 160957467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).