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

C15H21NO5 — CID 23590123

IUPAC(3-methyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC1(COC(=O)CCCCCN2C(=O)C=CC2=O)COC1
InChIInChI=1S/C15H21NO5/c1-15(9-20-10-15)11-21-14(19)5-3-2-4-8-16-12(17)6-7-13(16)18/h6-7H,2-5,8-11H2,1H3
InChIKeyACZRTXRMALSKIE-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.05
Rot. Bonds8

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

(3-methyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 23590123) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID23590123
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(3-methyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC1(COC(=O)CCCCCN2C(=O)C=CC2=O)COC1
InChIInChI=1S/C15H21NO5/c1-15(9-20-10-15)11-21-14(19)5-3-2-4-8-16-12(17)6-7-13(16)18/h6-7H,2-5,8-11H2,1H3
InChIKeyACZRTXRMALSKIE-UHFFFAOYSA-N
XLogP1.05
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.05
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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Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of (3-methyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 23590123) is (3-methyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for (3-methyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for (3-methyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CC1(COC(=O)CCCCCN2C(=O)C=CC2=O)COC1.
What is the InChIKey of (3-methyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is ACZRTXRMALSKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-15(9-20-10-15)11-21-14(19)5-3-2-4-8-16-12(17)6-7-13(16)18/h6-7H,2-5,8-11H2,1H3.
What are the key properties of (3-methyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
(3-methyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 295.33 g/mol, XLogP of 1.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 23590123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).