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

C30H42N4O12 — CID 157185949

IUPAC6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid
SMILESNCCCCCC(=O)O.O=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.O=C(O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H16N2O6.C10H13NO4.C6H13NO2/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/h5-6H,1-4,7-9H2;5-6H,1-4,7H2,(H,14,15);1-5,7H2,(H,8,9)
InChIKeyAPCUHNIBNWGDPY-UHFFFAOYSA-N
MW650.68 g/mol
LogP1.23
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

6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid (PubChem CID 157185949) has the molecular formula C30H42N4O12 and a molecular weight of 650.68 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.

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
PubChem CID157185949
Molecular FormulaC30H42N4O12
Molecular Weight650.68 g/mol
Exact Mass650.28
IUPAC Name6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid
SMILESNCCCCCC(=O)O.O=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.O=C(O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H16N2O6.C10H13NO4.C6H13NO2/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/h5-6H,1-4,7-9H2;5-6H,1-4,7H2,(H,14,15);1-5,7H2,(H,8,9)
InChIKeyAPCUHNIBNWGDPY-UHFFFAOYSA-N
XLogP1.23
TPSA239.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.68
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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?
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 (CID 157185949) is 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid.
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?
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 is NCCCCCC(=O)O.O=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.O=C(O)CCCCCN1C(=O)C=CC1=O.
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?
The InChIKey is APCUHNIBNWGDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6.C10H13NO4.C6H13NO2/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/h5-6H,1-4,7-9H2;5-6H,1-4,7H2,(H,14,15);1-5,7H2,(H,8,9).
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?
6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid has a molecular weight of 650.68 g/mol, XLogP of 1.23, 18 rotatable bonds, 3 hydrogen bond donors, and 11 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 is sourced from PubChem (CID 157185949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).