6-(2,5-dioxopyrrolidin-3-ylidene)hexyl prop-2-enoate

C13H17NO4 — CID 175530778

IUPAC6-(2,5-dioxopyrrolidin-3-ylidene)hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC=C1CC(=O)NC1=O
InChIInChI=1S/C13H17NO4/c1-2-12(16)18-8-6-4-3-5-7-10-9-11(15)14-13(10)17/h2,7H,1,3-6,8-9H2,(H,14,15,17)
InChIKeyRSNQUNXNBZHQCE-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.25
Rot. Bonds7

About 6-(2,5-dioxopyrrolidin-3-ylidene)hexyl prop-2-enoate

6-(2,5-dioxopyrrolidin-3-ylidene)hexyl prop-2-enoate (PubChem CID 175530778) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrolidin-3-ylidene)hexyl prop-2-enoate.

Molecular Properties

Compound Name6-(2,5-dioxopyrrolidin-3-ylidene)hexyl prop-2-enoate
PubChem CID175530778
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name6-(2,5-dioxopyrrolidin-3-ylidene)hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC=C1CC(=O)NC1=O
InChIInChI=1S/C13H17NO4/c1-2-12(16)18-8-6-4-3-5-7-10-9-11(15)14-13(10)17/h2,7H,1,3-6,8-9H2,(H,14,15,17)
InChIKeyRSNQUNXNBZHQCE-UHFFFAOYSA-N
XLogP1.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrolidin-3-ylidene)hexyl prop-2-enoate?
The IUPAC name of 6-(2,5-dioxopyrrolidin-3-ylidene)hexyl prop-2-enoate (CID 175530778) is 6-(2,5-dioxopyrrolidin-3-ylidene)hexyl prop-2-enoate.
What is the SMILES notation for 6-(2,5-dioxopyrrolidin-3-ylidene)hexyl prop-2-enoate?
The canonical SMILES for 6-(2,5-dioxopyrrolidin-3-ylidene)hexyl prop-2-enoate is C=CC(=O)OCCCCCC=C1CC(=O)NC1=O.
What is the InChIKey of 6-(2,5-dioxopyrrolidin-3-ylidene)hexyl prop-2-enoate?
The InChIKey is RSNQUNXNBZHQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-12(16)18-8-6-4-3-5-7-10-9-11(15)14-13(10)17/h2,7H,1,3-6,8-9H2,(H,14,15,17).
What are the key properties of 6-(2,5-dioxopyrrolidin-3-ylidene)hexyl prop-2-enoate?
6-(2,5-dioxopyrrolidin-3-ylidene)hexyl prop-2-enoate has a molecular weight of 251.28 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrolidin-3-ylidene)hexyl prop-2-enoate is sourced from PubChem (CID 175530778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).