6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;furan-2,5-dione;1-hydroxypyrrolidine-2,5-dione

C38H49N5O18 — CID 165073519

IUPAC6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;furan-2,5-dione;1-hydroxypyrrolidine-2,5-dione
SMILESNCCCCCC(=O)O.O=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.O=C(O)CCCCCN1C(=O)C=CC1=O.O=C1C=CC(=O)O1.O=C1CCC(=O)N1O
InChIInChI=1S/C14H16N2O6.C10H13NO4.C6H13NO2.C4H5NO3.C4H2O3/c17-10-5-6-11(18)15(10)9-3-1-2-4-14(21)22-16-12(19)7-8-13(16)20;12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15;7-5-3-1-2-4-6(8)9;6-3-1-2-4(7)5(3)8;5-3-1-2-4(6)7-3/h5-6H,1-4,7-9H2;5-6H,1-4,7H2,(H,14,15);1-5,7H2,(H,8,9);8H,1-2H2;1-2H
InChIKeyTXPWABXPEUPPJX-UHFFFAOYSA-N
MW863.83 g/mol
LogP0.38
Rot. Bonds18

About 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;furan-2,5-dione;1-hydroxypyrrolidine-2,5-dione

6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;furan-2,5-dione;1-hydroxypyrrolidine-2,5-dione (PubChem CID 165073519) has the molecular formula C38H49N5O18 and a molecular weight of 863.83 g/mol. Its IUPAC name is 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;furan-2,5-dione;1-hydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;furan-2,5-dione;1-hydroxypyrrolidine-2,5-dione
PubChem CID165073519
Molecular FormulaC38H49N5O18
Molecular Weight863.83 g/mol
Exact Mass863.31
IUPAC Name6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;furan-2,5-dione;1-hydroxypyrrolidine-2,5-dione
SMILESNCCCCCC(=O)O.O=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.O=C(O)CCCCCN1C(=O)C=CC1=O.O=C1C=CC(=O)O1.O=C1CCC(=O)N1O
InChIInChI=1S/C14H16N2O6.C10H13NO4.C6H13NO2.C4H5NO3.C4H2O3/c17-10-5-6-11(18)15(10)9-3-1-2-4-14(21)22-16-12(19)7-8-13(16)20;12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15;7-5-3-1-2-4-6(8)9;6-3-1-2-4(7)5(3)8;5-3-1-2-4(6)7-3/h5-6H,1-4,7-9H2;5-6H,1-4,7H2,(H,14,15);1-5,7H2,(H,8,9);8H,1-2H2;1-2H
InChIKeyTXPWABXPEUPPJX-UHFFFAOYSA-N
XLogP0.38
TPSA340.04 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.83
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
(2,5-dioxopyrrolidin-1-yl) 5-aminopentanoate
CID 129055925
6-aminohexanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 66780304
12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride
CID 162160619
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate;1-[2-(2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione
CID 159972941
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoate
CID 77078335
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170899516
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078334
6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 157399231

Frequently Asked Questions

What is the IUPAC name of 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;furan-2,5-dione;1-hydroxypyrrolidine-2,5-dione?
The IUPAC name of 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;furan-2,5-dione;1-hydroxypyrrolidine-2,5-dione (CID 165073519) is 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;furan-2,5-dione;1-hydroxypyrrolidine-2,5-dione.
What is the SMILES notation for 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;furan-2,5-dione;1-hydroxypyrrolidine-2,5-dione?
The canonical SMILES for 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;furan-2,5-dione;1-hydroxypyrrolidine-2,5-dione is NCCCCCC(=O)O.O=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.O=C(O)CCCCCN1C(=O)C=CC1=O.O=C1C=CC(=O)O1.O=C1CCC(=O)N1O.
What is the InChIKey of 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;furan-2,5-dione;1-hydroxypyrrolidine-2,5-dione?
The InChIKey is TXPWABXPEUPPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6.C10H13NO4.C6H13NO2.C4H5NO3.C4H2O3/c17-10-5-6-11(18)15(10)9-3-1-2-4-14(21)22-16-12(19)7-8-13(16)20;12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15;7-5-3-1-2-4-6(8)9;6-3-1-2-4(7)5(3)8;5-3-1-2-4(6)7-3/h5-6H,1-4,7-9H2;5-6H,1-4,7H2,(H,14,15);1-5,7H2,(H,8,9);8H,1-2H2;1-2H.
What are the key properties of 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;furan-2,5-dione;1-hydroxypyrrolidine-2,5-dione?
6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;furan-2,5-dione;1-hydroxypyrrolidine-2,5-dione has a molecular weight of 863.83 g/mol, XLogP of 0.38, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid;furan-2,5-dione;1-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 165073519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).