1-O-[9-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-7-methylnonyl] 6-O-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] hexanedioate

C42H64N2O12 — CID 22084359

IUPAC1-O-[9-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-7-methylnonyl] 6-O-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] hexanedioate
SMILESCC(CCCCCCOC(=O)CCCCC(=O)OCCC(C)CCOC(=O)CCCCCN1C(=O)C=CC1=O)CCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C42H64N2O12/c1-33(24-30-54-40(50)16-8-5-12-27-43-35(45)20-21-36(43)46)15-7-3-4-14-29-53-39(49)18-10-11-19-42(52)56-32-26-34(2)25-31-55-41(51)17-9-6-13-28-44-37(47)22-23-38(44)48/h20-23,33-34H,3-19,24-32H2,1-2H3
InChIKeyFUVNBSWQVKYUCU-UHFFFAOYSA-N
MW788.98 g/mol
LogP6.08
Rot. Bonds33

About 1-O-[9-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-7-methylnonyl] 6-O-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] hexanedioate

1-O-[9-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-7-methylnonyl] 6-O-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] hexanedioate (PubChem CID 22084359) has the molecular formula C42H64N2O12 and a molecular weight of 788.98 g/mol. Its IUPAC name is 1-O-[9-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-7-methylnonyl] 6-O-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] hexanedioate.

Molecular Properties

Compound Name1-O-[9-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-7-methylnonyl] 6-O-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] hexanedioate
PubChem CID22084359
Molecular FormulaC42H64N2O12
Molecular Weight788.98 g/mol
Exact Mass788.45
IUPAC Name1-O-[9-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-7-methylnonyl] 6-O-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] hexanedioate
SMILESCC(CCCCCCOC(=O)CCCCC(=O)OCCC(C)CCOC(=O)CCCCCN1C(=O)C=CC1=O)CCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C42H64N2O12/c1-33(24-30-54-40(50)16-8-5-12-27-43-35(45)20-21-36(43)46)15-7-3-4-14-29-53-39(49)18-10-11-19-42(52)56-32-26-34(2)25-31-55-41(51)17-9-6-13-28-44-37(47)22-23-38(44)48/h20-23,33-34H,3-19,24-32H2,1-2H3
InChIKeyFUVNBSWQVKYUCU-UHFFFAOYSA-N
XLogP6.08
TPSA179.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.98
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-O-[9-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-7-methylnonyl] 6-O-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] hexanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[9-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-7-methylnonyl] 6-O-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] hexanedioate?
The IUPAC name of 1-O-[9-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-7-methylnonyl] 6-O-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] hexanedioate (CID 22084359) is 1-O-[9-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-7-methylnonyl] 6-O-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] hexanedioate.
What is the SMILES notation for 1-O-[9-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-7-methylnonyl] 6-O-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] hexanedioate?
The canonical SMILES for 1-O-[9-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-7-methylnonyl] 6-O-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] hexanedioate is CC(CCCCCCOC(=O)CCCCC(=O)OCCC(C)CCOC(=O)CCCCCN1C(=O)C=CC1=O)CCOC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-O-[9-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-7-methylnonyl] 6-O-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] hexanedioate?
The InChIKey is FUVNBSWQVKYUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N2O12/c1-33(24-30-54-40(50)16-8-5-12-27-43-35(45)20-21-36(43)46)15-7-3-4-14-29-53-39(49)18-10-11-19-42(52)56-32-26-34(2)25-31-55-41(51)17-9-6-13-28-44-37(47)22-23-38(44)48/h20-23,33-34H,3-19,24-32H2,1-2H3.
What are the key properties of 1-O-[9-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-7-methylnonyl] 6-O-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] hexanedioate?
1-O-[9-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-7-methylnonyl] 6-O-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] hexanedioate has a molecular weight of 788.98 g/mol, XLogP of 6.08, 33 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[9-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-7-methylnonyl] 6-O-[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] hexanedioate is sourced from PubChem (CID 22084359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).