(3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C16H23NO5 — CID 23590122

IUPAC(3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCC1(COC(=O)CCCCCN2C(=O)C=CC2=O)COC1
InChIInChI=1S/C16H23NO5/c1-2-16(10-21-11-16)12-22-15(20)6-4-3-5-9-17-13(18)7-8-14(17)19/h7-8H,2-6,9-12H2,1H3
InChIKeyQDGNLURAOPJVER-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.44
Rot. Bonds9

About (3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

(3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 23590122) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is (3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name(3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID23590122
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name(3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCC1(COC(=O)CCCCCN2C(=O)C=CC2=O)COC1
InChIInChI=1S/C16H23NO5/c1-2-16(10-21-11-16)12-22-15(20)6-4-3-5-9-17-13(18)7-8-14(17)19/h7-8H,2-6,9-12H2,1H3
InChIKeyQDGNLURAOPJVER-UHFFFAOYSA-N
XLogP1.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22084354
(5-ethyl-1,3-dioxan-5-yl)methyl pentanoate
CID 130343670
5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-propyl pentanedioate
CID 91708313
pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69338003
10-(2,5-dioxopyrrol-1-yl)decanamide
CID 134211555
2-(2,5-dioxopyrrol-1-yl)ethyl 6-hydroxyhexanoate
CID 122577668
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725
5-(2,5-dioxopyrrol-1-yl)pentanehydrazide;hydrochloride
CID 91667264
ethane;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 145323318
2-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 58986530
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
6-(2,5-dioxopyrrol-1-yl)hexanoyl sulfite
CID 174655893

Frequently Asked Questions

What is the IUPAC name of (3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of (3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 23590122) is (3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for (3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for (3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CCC1(COC(=O)CCCCCN2C(=O)C=CC2=O)COC1.
What is the InChIKey of (3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is QDGNLURAOPJVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-2-16(10-21-11-16)12-22-15(20)6-4-3-5-9-17-13(18)7-8-14(17)19/h7-8H,2-6,9-12H2,1H3.
What are the key properties of (3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
(3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 309.36 g/mol, XLogP of 1.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 23590122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).