1-O-(2,3-dimethoxypropyl) 3-O-(2,5-dioxopyrrolidin-1-yl) 2-butylpropanedioate

C16H25NO8 — CID 88945030

IUPAC1-O-(2,3-dimethoxypropyl) 3-O-(2,5-dioxopyrrolidin-1-yl) 2-butylpropanedioate
SMILESCCCCC(C(=O)OCC(COC)OC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H25NO8/c1-4-5-6-12(15(20)24-10-11(23-3)9-22-2)16(21)25-17-13(18)7-8-14(17)19/h11-12H,4-10H2,1-3H3
InChIKeyDZDKUXCYHWVUJE-UHFFFAOYSA-N
MW359.38 g/mol
LogP0.60
Rot. Bonds11

About 1-O-(2,3-dimethoxypropyl) 3-O-(2,5-dioxopyrrolidin-1-yl) 2-butylpropanedioate

1-O-(2,3-dimethoxypropyl) 3-O-(2,5-dioxopyrrolidin-1-yl) 2-butylpropanedioate (PubChem CID 88945030) has the molecular formula C16H25NO8 and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-O-(2,3-dimethoxypropyl) 3-O-(2,5-dioxopyrrolidin-1-yl) 2-butylpropanedioate.

Molecular Properties

Compound Name1-O-(2,3-dimethoxypropyl) 3-O-(2,5-dioxopyrrolidin-1-yl) 2-butylpropanedioate
PubChem CID88945030
Molecular FormulaC16H25NO8
Molecular Weight359.38 g/mol
Exact Mass359.16
IUPAC Name1-O-(2,3-dimethoxypropyl) 3-O-(2,5-dioxopyrrolidin-1-yl) 2-butylpropanedioate
SMILESCCCCC(C(=O)OCC(COC)OC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H25NO8/c1-4-5-6-12(15(20)24-10-11(23-3)9-22-2)16(21)25-17-13(18)7-8-14(17)19/h11-12H,4-10H2,1-3H3
InChIKeyDZDKUXCYHWVUJE-UHFFFAOYSA-N
XLogP0.60
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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) 2-propylhexanoate
CID 134214303
(2,5-dioxopyrrolidin-1-yl) 2,3-dimethoxypropanoate
CID 59499271
(2,5-dioxopyrrolidin-1-yl) 2-propylheptanoate
CID 166769145
(2,5-dioxopyrrolidin-1-yl) 2-(2-aminoethyl)-3-oxoicosanoate
CID 87093708
(2,5-dioxopyrrolidin-1-yl) 2-(aminomethyl)-3-oxotetradecanoate
CID 154312556
(2,5-dioxopyrrolidin-1-yl) 2-methylpentanoate
CID 11206648
tributyl-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]phosphanium
CID 102579235
(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyhexadecanoate
CID 72989073
bis(2-methylpropyl) 2-butylpropanedioate
CID 141396067
(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylhexadecanoate
CID 89263490
(2,5-dioxopyrrolidin-1-yl) 2-methoxyethyl carbonate
CID 59130156
(2,5-dioxopyrrolidin-1-yl) 5-methoxypentan-2-yl carbonate
CID 175750111

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,3-dimethoxypropyl) 3-O-(2,5-dioxopyrrolidin-1-yl) 2-butylpropanedioate?
The IUPAC name of 1-O-(2,3-dimethoxypropyl) 3-O-(2,5-dioxopyrrolidin-1-yl) 2-butylpropanedioate (CID 88945030) is 1-O-(2,3-dimethoxypropyl) 3-O-(2,5-dioxopyrrolidin-1-yl) 2-butylpropanedioate.
What is the SMILES notation for 1-O-(2,3-dimethoxypropyl) 3-O-(2,5-dioxopyrrolidin-1-yl) 2-butylpropanedioate?
The canonical SMILES for 1-O-(2,3-dimethoxypropyl) 3-O-(2,5-dioxopyrrolidin-1-yl) 2-butylpropanedioate is CCCCC(C(=O)OCC(COC)OC)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 1-O-(2,3-dimethoxypropyl) 3-O-(2,5-dioxopyrrolidin-1-yl) 2-butylpropanedioate?
The InChIKey is DZDKUXCYHWVUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO8/c1-4-5-6-12(15(20)24-10-11(23-3)9-22-2)16(21)25-17-13(18)7-8-14(17)19/h11-12H,4-10H2,1-3H3.
What are the key properties of 1-O-(2,3-dimethoxypropyl) 3-O-(2,5-dioxopyrrolidin-1-yl) 2-butylpropanedioate?
1-O-(2,3-dimethoxypropyl) 3-O-(2,5-dioxopyrrolidin-1-yl) 2-butylpropanedioate has a molecular weight of 359.38 g/mol, XLogP of 0.60, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,3-dimethoxypropyl) 3-O-(2,5-dioxopyrrolidin-1-yl) 2-butylpropanedioate is sourced from PubChem (CID 88945030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).