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

C16H23NO4 — CID 23590121

IUPAC(1-methylcyclobutyl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC1(COC(=O)CCCCCN2C(=O)C=CC2=O)CCC1
InChIInChI=1S/C16H23NO4/c1-16(9-5-10-16)12-21-15(20)6-3-2-4-11-17-13(18)7-8-14(17)19/h7-8H,2-6,9-12H2,1H3
InChIKeyMCPHUXBLBWGGDK-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.21
Rot. Bonds8

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

(1-methylcyclobutyl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 23590121) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (1-methylcyclobutyl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name(1-methylcyclobutyl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID23590121
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(1-methylcyclobutyl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC1(COC(=O)CCCCCN2C(=O)C=CC2=O)CCC1
InChIInChI=1S/C16H23NO4/c1-16(9-5-10-16)12-21-15(20)6-3-2-4-11-17-13(18)7-8-14(17)19/h7-8H,2-6,9-12H2,1H3
InChIKeyMCPHUXBLBWGGDK-UHFFFAOYSA-N
XLogP2.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1-methylcyclobutyl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of (1-methylcyclobutyl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 23590121) is (1-methylcyclobutyl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for (1-methylcyclobutyl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for (1-methylcyclobutyl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CC1(COC(=O)CCCCCN2C(=O)C=CC2=O)CCC1.
What is the InChIKey of (1-methylcyclobutyl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is MCPHUXBLBWGGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(9-5-10-16)12-21-15(20)6-3-2-4-11-17-13(18)7-8-14(17)19/h7-8H,2-6,9-12H2,1H3.
What are the key properties of (1-methylcyclobutyl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
(1-methylcyclobutyl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 293.36 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclobutyl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 23590121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).