(2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate

C22H37NO6 — CID 87411738

IUPAC(2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(26)28-22(27)29-23-19(24)17-18-20(23)25/h2-18H2,1H3
InChIKeyAPVPNQLDTIMRKK-UHFFFAOYSA-N
MW411.54 g/mol
LogP5.60
Rot. Bonds16

About (2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate

(2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate (PubChem CID 87411738) has the molecular formula C22H37NO6 and a molecular weight of 411.54 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate
PubChem CID87411738
Molecular FormulaC22H37NO6
Molecular Weight411.54 g/mol
Exact Mass411.26
IUPAC Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(26)28-22(27)29-23-19(24)17-18-20(23)25/h2-18H2,1H3
InChIKeyAPVPNQLDTIMRKK-UHFFFAOYSA-N
XLogP5.60
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate
CID 6443861
8-O-(2,5-dioxopyrrolidin-1-yl) 1-O-dodecyl octanedioate
CID 176740436
(2,5-dioxopyrrolidin-1-yl) 3-oxohexadecanoate
CID 112758569
(2,5-dioxopyrrolidin-1-yl) undecanoate;pyrrole-2,5-dione
CID 174768072
2-[2-(2,6-dioxopiperidin-1-yl)oxycarbonyloxyethoxy]ethyl dodecanoate
CID 143261786
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
(2,5-dioxopyrrolidin-1-yl) 3-dodecoxypropyl carbonate
CID 175366998
(2,5-dioxopyrrolidin-1-yl) 5-oxoheptanoate
CID 87104242
tributyl-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]phosphanium
CID 102579235
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate (CID 87411738) is (2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate?
The InChIKey is APVPNQLDTIMRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(26)28-22(27)29-23-19(24)17-18-20(23)25/h2-18H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate?
(2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate has a molecular weight of 411.54 g/mol, XLogP of 5.60, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate is sourced from PubChem (CID 87411738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).