2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-(1-cyclohexyl-3,9-dimethyl-2,6-dioxopurin-8-yl)phenyl]prop-2-enoate

C41H62N4O13 — CID 91060756

IUPAC2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-(1-cyclohexyl-3,9-dimethyl-2,6-dioxopurin-8-yl)phenyl]prop-2-enoate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C=Cc1ccc(-c2nc3c(=O)n(C4CCCCC4)c(=O)n(C)c3n2C)cc1
InChIInChI=1S/C41H62N4O13/c1-43-38(42-37-39(43)44(2)41(48)45(40(37)47)35-7-5-4-6-8-35)34-12-9-33(10-13-34)11-14-36(46)58-32-31-57-30-29-56-28-27-55-26-25-54-24-23-53-22-21-52-20-19-51-18-17-50-16-15-49-3/h9-14,35H,4-8,15-32H2,1-3H3
InChIKeyZSZYPNYQNCVFON-UHFFFAOYSA-N
MW818.96 g/mol
LogP2.94
Rot. Bonds31

About 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-(1-cyclohexyl-3,9-dimethyl-2,6-dioxopurin-8-yl)phenyl]prop-2-enoate

2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-(1-cyclohexyl-3,9-dimethyl-2,6-dioxopurin-8-yl)phenyl]prop-2-enoate (PubChem CID 91060756) has the molecular formula C41H62N4O13 and a molecular weight of 818.96 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-(1-cyclohexyl-3,9-dimethyl-2,6-dioxopurin-8-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-(1-cyclohexyl-3,9-dimethyl-2,6-dioxopurin-8-yl)phenyl]prop-2-enoate
PubChem CID91060756
Molecular FormulaC41H62N4O13
Molecular Weight818.96 g/mol
Exact Mass818.43
IUPAC Name2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-(1-cyclohexyl-3,9-dimethyl-2,6-dioxopurin-8-yl)phenyl]prop-2-enoate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C=Cc1ccc(-c2nc3c(=O)n(C4CCCCC4)c(=O)n(C)c3n2C)cc1
InChIInChI=1S/C41H62N4O13/c1-43-38(42-37-39(43)44(2)41(48)45(40(37)47)35-7-5-4-6-8-35)34-12-9-33(10-13-34)11-14-36(46)58-32-31-57-30-29-56-28-27-55-26-25-54-24-23-53-22-21-52-20-19-51-18-17-50-16-15-49-3/h9-14,35H,4-8,15-32H2,1-3H3
InChIKeyZSZYPNYQNCVFON-UHFFFAOYSA-N
XLogP2.94
TPSA171.19 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.96
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-(1-cyclohexyl-3,9-dimethyl-2,6-dioxopurin-8-yl)phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-(1-cyclohexyl-3,9-dimethyl-2,6-dioxopurin-8-yl)phenyl]prop-2-enoate?
The IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-(1-cyclohexyl-3,9-dimethyl-2,6-dioxopurin-8-yl)phenyl]prop-2-enoate (CID 91060756) is 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-(1-cyclohexyl-3,9-dimethyl-2,6-dioxopurin-8-yl)phenyl]prop-2-enoate.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-(1-cyclohexyl-3,9-dimethyl-2,6-dioxopurin-8-yl)phenyl]prop-2-enoate?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-(1-cyclohexyl-3,9-dimethyl-2,6-dioxopurin-8-yl)phenyl]prop-2-enoate is COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C=Cc1ccc(-c2nc3c(=O)n(C4CCCCC4)c(=O)n(C)c3n2C)cc1.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-(1-cyclohexyl-3,9-dimethyl-2,6-dioxopurin-8-yl)phenyl]prop-2-enoate?
The InChIKey is ZSZYPNYQNCVFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N4O13/c1-43-38(42-37-39(43)44(2)41(48)45(40(37)47)35-7-5-4-6-8-35)34-12-9-33(10-13-34)11-14-36(46)58-32-31-57-30-29-56-28-27-55-26-25-54-24-23-53-22-21-52-20-19-51-18-17-50-16-15-49-3/h9-14,35H,4-8,15-32H2,1-3H3.
What are the key properties of 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-(1-cyclohexyl-3,9-dimethyl-2,6-dioxopurin-8-yl)phenyl]prop-2-enoate?
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-(1-cyclohexyl-3,9-dimethyl-2,6-dioxopurin-8-yl)phenyl]prop-2-enoate has a molecular weight of 818.96 g/mol, XLogP of 2.94, 31 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-(1-cyclohexyl-3,9-dimethyl-2,6-dioxopurin-8-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 91060756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).