(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexadecanoate

C20H36NO5+ — CID 91303522

IUPAC(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C20H36NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)26-21(25)18(22)16-17-19(21)23/h25H,2-17H2,1H3/q+1
InChIKeyKSMGGJKHSUSFCO-UHFFFAOYSA-N
MW370.51 g/mol
LogP4.98
Rot. Bonds15

About (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexadecanoate

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexadecanoate (PubChem CID 91303522) has the molecular formula C20H36NO5+ and a molecular weight of 370.51 g/mol. Its IUPAC name is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexadecanoate.

Molecular Properties

Compound Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexadecanoate
PubChem CID91303522
Molecular FormulaC20H36NO5+
Molecular Weight370.51 g/mol
Exact Mass370.26
IUPAC Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C20H36NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)26-21(25)18(22)16-17-19(21)23/h25H,2-17H2,1H3/q+1
InChIKeyKSMGGJKHSUSFCO-UHFFFAOYSA-N
XLogP4.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexadecanoate?
The IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexadecanoate (CID 91303522) is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexadecanoate.
What is the SMILES notation for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexadecanoate?
The canonical SMILES for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[N+]1(O)C(=O)CCC1=O.
What is the InChIKey of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexadecanoate?
The InChIKey is KSMGGJKHSUSFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)26-21(25)18(22)16-17-19(21)23/h25H,2-17H2,1H3/q+1.
What are the key properties of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexadecanoate?
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexadecanoate has a molecular weight of 370.51 g/mol, XLogP of 4.98, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) hexadecanoate is sourced from PubChem (CID 91303522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).