10-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]decyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate

C31H46N2O7 — CID 20681110

IUPAC10-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]decyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate
SMILESC=C1C=CC(=O)N1CCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C31H46N2O7/c1-26-18-19-27(34)32(26)22-12-8-10-16-30(37)39-24-14-6-4-2-3-5-7-15-25-40-31(38)17-11-9-13-23-33-28(35)20-21-29(33)36/h18-21H,1-17,22-25H2
InChIKeyDBFJPSKMVJTJCE-UHFFFAOYSA-N
MW558.72 g/mol
LogP5.15
Rot. Bonds23

About 10-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]decyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate

10-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]decyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate (PubChem CID 20681110) has the molecular formula C31H46N2O7 and a molecular weight of 558.72 g/mol. Its IUPAC name is 10-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]decyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name10-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]decyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate
PubChem CID20681110
Molecular FormulaC31H46N2O7
Molecular Weight558.72 g/mol
Exact Mass558.33
IUPAC Name10-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]decyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate
SMILESC=C1C=CC(=O)N1CCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C31H46N2O7/c1-26-18-19-27(34)32(26)22-12-8-10-16-30(37)39-24-14-6-4-2-3-5-7-15-25-40-31(38)17-11-9-13-23-33-28(35)20-21-29(33)36/h18-21H,1-17,22-25H2
InChIKeyDBFJPSKMVJTJCE-UHFFFAOYSA-N
XLogP5.15
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]hexyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22084357
10-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]decyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22949679
Pentyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
CID 69336609
Tetradecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 70973165
7-[4-(2,5-Dioxopyrrol-1-yl)octanoyloxy]heptyl 4-(2,5-dioxopyrrol-1-yl)octanoate
CID 89505472
[19-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]-9-nonyl-10-octylnonadecyl] 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate
CID 132048456

Frequently Asked Questions

What is the IUPAC name of 10-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]decyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate?
The IUPAC name of 10-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]decyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate (CID 20681110) is 10-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]decyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate.
What is the SMILES notation for 10-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]decyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate?
The canonical SMILES for 10-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]decyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate is C=C1C=CC(=O)N1CCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 10-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]decyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate?
The InChIKey is DBFJPSKMVJTJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O7/c1-26-18-19-27(34)32(26)22-12-8-10-16-30(37)39-24-14-6-4-2-3-5-7-15-25-40-31(38)17-11-9-13-23-33-28(35)20-21-29(33)36/h18-21H,1-17,22-25H2.
What are the key properties of 10-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]decyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate?
10-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]decyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate has a molecular weight of 558.72 g/mol, XLogP of 5.15, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]decyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 20681110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).