10-[6-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-2,3-dihexylcyclohexyl]decyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C56H94N2O8 — CID 58725371

IUPAC10-[6-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-2,3-dihexylcyclohexyl]decyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCCCCCC1CCC(CCCCCCCCOC(=O)CCCCCN2C(=O)C=CC2=O)C(CCCCCCCCCCOC(=O)CCCCCN2C(=O)C=CC2=O)C1CCCCCC
InChIInChI=1S/C56H94N2O8/c1-3-5-7-21-31-47-37-38-48(32-22-15-12-14-18-30-46-66-56(64)36-26-20-28-44-58-53(61)41-42-54(58)62)50(49(47)33-23-8-6-4-2)34-24-16-11-9-10-13-17-29-45-65-55(63)35-25-19-27-43-57-51(59)39-40-52(57)60/h39-42,47-50H,3-38,43-46H2,1-2H3
InChIKeyUQORRCQIRSKMPO-UHFFFAOYSA-N
MW923.37 g/mol
LogP13.48
Rot. Bonds42

About 10-[6-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-2,3-dihexylcyclohexyl]decyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

10-[6-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-2,3-dihexylcyclohexyl]decyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 58725371) has the molecular formula C56H94N2O8 and a molecular weight of 923.37 g/mol. Its IUPAC name is 10-[6-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-2,3-dihexylcyclohexyl]decyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name10-[6-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-2,3-dihexylcyclohexyl]decyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID58725371
Molecular FormulaC56H94N2O8
Molecular Weight923.37 g/mol
Exact Mass922.70
IUPAC Name10-[6-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-2,3-dihexylcyclohexyl]decyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCCCCCC1CCC(CCCCCCCCOC(=O)CCCCCN2C(=O)C=CC2=O)C(CCCCCCCCCCOC(=O)CCCCCN2C(=O)C=CC2=O)C1CCCCCC
InChIInChI=1S/C56H94N2O8/c1-3-5-7-21-31-47-37-38-48(32-22-15-12-14-18-30-46-66-56(64)36-26-20-28-44-58-53(61)41-42-54(58)62)50(49(47)33-23-8-6-4-2)34-24-16-11-9-10-13-17-29-45-65-55(63)35-25-19-27-43-57-51(59)39-40-52(57)60/h39-42,47-50H,3-38,43-46H2,1-2H3
InChIKeyUQORRCQIRSKMPO-UHFFFAOYSA-N
XLogP13.48
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.37
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-[6-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-2,3-dihexylcyclohexyl]decyl 6-(2,5-dioxopyrrol-1-yl)hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[6-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-2,3-dihexylcyclohexyl]decyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of 10-[6-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-2,3-dihexylcyclohexyl]decyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 58725371) is 10-[6-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-2,3-dihexylcyclohexyl]decyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for 10-[6-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-2,3-dihexylcyclohexyl]decyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for 10-[6-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-2,3-dihexylcyclohexyl]decyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CCCCCCC1CCC(CCCCCCCCOC(=O)CCCCCN2C(=O)C=CC2=O)C(CCCCCCCCCCOC(=O)CCCCCN2C(=O)C=CC2=O)C1CCCCCC.
What is the InChIKey of 10-[6-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-2,3-dihexylcyclohexyl]decyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is UQORRCQIRSKMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H94N2O8/c1-3-5-7-21-31-47-37-38-48(32-22-15-12-14-18-30-46-66-56(64)36-26-20-28-44-58-53(61)41-42-54(58)62)50(49(47)33-23-8-6-4-2)34-24-16-11-9-10-13-17-29-45-65-55(63)35-25-19-27-43-57-51(59)39-40-52(57)60/h39-42,47-50H,3-38,43-46H2,1-2H3.
What are the key properties of 10-[6-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-2,3-dihexylcyclohexyl]decyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
10-[6-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-2,3-dihexylcyclohexyl]decyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 923.37 g/mol, XLogP of 13.48, 42 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[6-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-2,3-dihexylcyclohexyl]decyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 58725371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).