(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 14-oxotetradecanoate

C18H30NO6+ — CID 91806841

IUPAC(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 14-oxotetradecanoate
SMILESO=CCCCCCCCCCCCCC(=O)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C18H30NO6/c20-15-11-9-7-5-3-1-2-4-6-8-10-12-18(23)25-19(24)16(21)13-14-17(19)22/h15,24H,1-14H2/q+1
InChIKeyMFRKQZICBZFEQC-UHFFFAOYSA-N
MW356.44 g/mol
LogP3.38
Rot. Bonds14

About (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 14-oxotetradecanoate

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 14-oxotetradecanoate (PubChem CID 91806841) has the molecular formula C18H30NO6+ and a molecular weight of 356.44 g/mol. Its IUPAC name is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 14-oxotetradecanoate.

Molecular Properties

Compound Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 14-oxotetradecanoate
PubChem CID91806841
Molecular FormulaC18H30NO6+
Molecular Weight356.44 g/mol
Exact Mass356.21
IUPAC Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 14-oxotetradecanoate
SMILESO=CCCCCCCCCCCCCC(=O)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C18H30NO6/c20-15-11-9-7-5-3-1-2-4-6-8-10-12-18(23)25-19(24)16(21)13-14-17(19)22/h15,24H,1-14H2/q+1
InChIKeyMFRKQZICBZFEQC-UHFFFAOYSA-N
XLogP3.38
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Related Compounds

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 12-sulfanyldodecanoate
CID 90080032
bis(6-oxohexanoyl) dodecanedioate
CID 57274603
bis(6-oxohexanoyl) hexanedioate
CID 166709220
methyl 13-oxotridecanoate
CID 10331995
amino 12-oxododecanoate
CID 57157171
methyl 10-oxodecanoate
CID 519005
bis(5-oxopentanoyl) decanedioate
CID 175084020
methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate
CID 162225172
(2,5-dioxopyrrolidin-1-yl) 6-oxohexanoate;1-methoxypyrrolidine-2,5-dione
CID 144956392
acetyl 9-oxononanoate
CID 174949350
nonanoyl 9-oxononanoate
CID 134607254
ethyl 20-oxoicosanoate;methanol
CID 177225570

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 14-oxotetradecanoate?
The IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 14-oxotetradecanoate (CID 91806841) is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 14-oxotetradecanoate.
What is the SMILES notation for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 14-oxotetradecanoate?
The canonical SMILES for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 14-oxotetradecanoate is O=CCCCCCCCCCCCCC(=O)O[N+]1(O)C(=O)CCC1=O.
What is the InChIKey of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 14-oxotetradecanoate?
The InChIKey is MFRKQZICBZFEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30NO6/c20-15-11-9-7-5-3-1-2-4-6-8-10-12-18(23)25-19(24)16(21)13-14-17(19)22/h15,24H,1-14H2/q+1.
What are the key properties of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 14-oxotetradecanoate?
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 14-oxotetradecanoate has a molecular weight of 356.44 g/mol, XLogP of 3.38, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 14-oxotetradecanoate is sourced from PubChem (CID 91806841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).