3-bicyclo[4.1.0]heptanylmethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C18H25NO4 — CID 21305640

IUPAC3-bicyclo[4.1.0]heptanylmethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)OCC1CCC2CC2C1
InChIInChI=1S/C18H25NO4/c20-16-7-8-17(21)19(16)9-3-1-2-4-18(22)23-12-13-5-6-14-11-15(14)10-13/h7-8,13-15H,1-6,9-12H2
InChIKeyMCWHIXJYBTZZNO-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.45
Rot. Bonds8

About 3-bicyclo[4.1.0]heptanylmethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

3-bicyclo[4.1.0]heptanylmethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 21305640) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-bicyclo[4.1.0]heptanylmethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name3-bicyclo[4.1.0]heptanylmethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID21305640
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name3-bicyclo[4.1.0]heptanylmethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)OCC1CCC2CC2C1
InChIInChI=1S/C18H25NO4/c20-16-7-8-17(21)19(16)9-3-1-2-4-18(22)23-12-13-5-6-14-11-15(14)10-13/h7-8,13-15H,1-6,9-12H2
InChIKeyMCWHIXJYBTZZNO-UHFFFAOYSA-N
XLogP2.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.45
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 3-bicyclo[4.1.0]heptanylmethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of 3-bicyclo[4.1.0]heptanylmethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 21305640) is 3-bicyclo[4.1.0]heptanylmethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for 3-bicyclo[4.1.0]heptanylmethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for 3-bicyclo[4.1.0]heptanylmethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is O=C(CCCCCN1C(=O)C=CC1=O)OCC1CCC2CC2C1.
What is the InChIKey of 3-bicyclo[4.1.0]heptanylmethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is MCWHIXJYBTZZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c20-16-7-8-17(21)19(16)9-3-1-2-4-18(22)23-12-13-5-6-14-11-15(14)10-13/h7-8,13-15H,1-6,9-12H2.
What are the key properties of 3-bicyclo[4.1.0]heptanylmethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
3-bicyclo[4.1.0]heptanylmethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 319.40 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bicyclo[4.1.0]heptanylmethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 21305640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).