2,6-bis(2,5-dioxopyrrol-1-yl)hexanoic acid;1-[6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione;1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione

C38H38N6O15 — CID 159525220

IUPAC2,6-bis(2,5-dioxopyrrol-1-yl)hexanoic acid;1-[6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione;1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione
SMILESO=C(O)C(CCCCN1C(=O)C=CC1=O)N1C(=O)C=CC1=O.O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O.O=C1C=CC(=O)N1COCN1C(=O)C=CC1=O
InChIInChI=1S/C14H14N2O6.C14H16N2O4.C10H8N2O5/c17-10-4-5-11(18)15(10)8-2-1-3-9(14(21)22)16-12(19)6-7-13(16)20;17-11-5-6-12(18)15(11)9-3-1-2-4-10-16-13(19)7-8-14(16)20;13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h4-7,9H,1-3,8H2,(H,21,22);5-8H,1-4,9-10H2;1-4H,5-6H2
InChIKeyMCHKPYZHKQAOHA-UHFFFAOYSA-N
MW818.75 g/mol
LogP-1.38
Rot. Bonds18

About 2,6-bis(2,5-dioxopyrrol-1-yl)hexanoic acid;1-[6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione;1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione

2,6-bis(2,5-dioxopyrrol-1-yl)hexanoic acid;1-[6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione;1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione (PubChem CID 159525220) has the molecular formula C38H38N6O15 and a molecular weight of 818.75 g/mol. Its IUPAC name is 2,6-bis(2,5-dioxopyrrol-1-yl)hexanoic acid;1-[6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione;1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name2,6-bis(2,5-dioxopyrrol-1-yl)hexanoic acid;1-[6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione;1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione
PubChem CID159525220
Molecular FormulaC38H38N6O15
Molecular Weight818.75 g/mol
Exact Mass818.24
IUPAC Name2,6-bis(2,5-dioxopyrrol-1-yl)hexanoic acid;1-[6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione;1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione
SMILESO=C(O)C(CCCCN1C(=O)C=CC1=O)N1C(=O)C=CC1=O.O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O.O=C1C=CC(=O)N1COCN1C(=O)C=CC1=O
InChIInChI=1S/C14H14N2O6.C14H16N2O4.C10H8N2O5/c17-10-4-5-11(18)15(10)8-2-1-3-9(14(21)22)16-12(19)6-7-13(16)20;17-11-5-6-12(18)15(11)9-3-1-2-4-10-16-13(19)7-8-14(16)20;13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h4-7,9H,1-3,8H2,(H,21,22);5-8H,1-4,9-10H2;1-4H,5-6H2
InChIKeyMCHKPYZHKQAOHA-UHFFFAOYSA-N
XLogP-1.38
TPSA270.81 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.75
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2,6-bis(2,5-dioxopyrrol-1-yl)hexanoic acid;1-[6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione;1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione with MolForge

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Related Compounds

2-(2,5-dioxopyrrol-1-yl)octanoic acid
CID 21116846
2-(2,5-dioxopyrrol-1-yl)undecanoic acid
CID 18477222
2-(2,5-dioxopyrrol-1-yl)-6-(methylamino)hexanoic acid;ethane
CID 142561754
(2R)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 10513406
5-(2,5-dioxopyrrol-1-yl)-2-[3-(2,5-dioxopyrrol-1-yl)propyl]pentanoic acid
CID 22078143
(2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid
CID 82679809
5-(2,5-dioxopyrrol-1-yl)-2-methylpentanoic acid
CID 104683053
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
6-(2,5-dioxopyrrol-1-yl)hexylcarbamic acid
CID 90457556
1-(10-hydroxydecyl)pyrrole-2,5-dione
CID 68660027
2-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexadecanoic acid
CID 54422331
4-[4-(2,5-dioxopyrrol-1-yl)butyl]pent-2-enedioic acid
CID 66635983

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2,5-dioxopyrrol-1-yl)hexanoic acid;1-[6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione;1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione?
The IUPAC name of 2,6-bis(2,5-dioxopyrrol-1-yl)hexanoic acid;1-[6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione;1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione (CID 159525220) is 2,6-bis(2,5-dioxopyrrol-1-yl)hexanoic acid;1-[6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione;1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione.
What is the SMILES notation for 2,6-bis(2,5-dioxopyrrol-1-yl)hexanoic acid;1-[6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione;1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione?
The canonical SMILES for 2,6-bis(2,5-dioxopyrrol-1-yl)hexanoic acid;1-[6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione;1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione is O=C(O)C(CCCCN1C(=O)C=CC1=O)N1C(=O)C=CC1=O.O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O.O=C1C=CC(=O)N1COCN1C(=O)C=CC1=O.
What is the InChIKey of 2,6-bis(2,5-dioxopyrrol-1-yl)hexanoic acid;1-[6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione;1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione?
The InChIKey is MCHKPYZHKQAOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6.C14H16N2O4.C10H8N2O5/c17-10-4-5-11(18)15(10)8-2-1-3-9(14(21)22)16-12(19)6-7-13(16)20;17-11-5-6-12(18)15(11)9-3-1-2-4-10-16-13(19)7-8-14(16)20;13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h4-7,9H,1-3,8H2,(H,21,22);5-8H,1-4,9-10H2;1-4H,5-6H2.
What are the key properties of 2,6-bis(2,5-dioxopyrrol-1-yl)hexanoic acid;1-[6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione;1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione?
2,6-bis(2,5-dioxopyrrol-1-yl)hexanoic acid;1-[6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione;1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione has a molecular weight of 818.75 g/mol, XLogP of -1.38, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2,5-dioxopyrrol-1-yl)hexanoic acid;1-[6-(2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione;1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione is sourced from PubChem (CID 159525220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).