6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl prop-2-enoate

C15H21NO4 — CID 19352853

IUPAC6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C15H21NO4/c1-4-13(17)20-10-8-6-5-7-9-16-14(18)11(2)12(3)15(16)19/h4H,1,5-10H2,2-3H3
InChIKeyNAZFGHLLJRSQEE-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.98
Rot. Bonds8

About 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl prop-2-enoate

6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl prop-2-enoate (PubChem CID 19352853) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl prop-2-enoate.

Molecular Properties

Compound Name6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl prop-2-enoate
PubChem CID19352853
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C15H21NO4/c1-4-13(17)20-10-8-6-5-7-9-16-14(18)11(2)12(3)15(16)19/h4H,1,5-10H2,2-3H3
InChIKeyNAZFGHLLJRSQEE-UHFFFAOYSA-N
XLogP1.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.98
H-Bond Donors ≤ 50
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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Related Compounds

6-(2,5-dihydro-3,4-dimethyl-2,5-dioxo-1H-pyrrol-1-yl)hexyl methacrylate
CID 5463785
1-Cyclohexylpyrrole-2,5-dione;methyl 2-methylprop-2-enoate
CID 19016614
Fumaric acid, monoamide, N,N-dihexyl-, hexyl ester
CID 91705272
Fumaric acid, monoamide, N,N-diheptyl-, hexyl ester
CID 91734468
1-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)hexan-2-yl 2-methylprop-2-enoate
CID 19352837
3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)propyl prop-2-enoate
CID 20464891
N-Maleoyl-6-NH2hexanoic acid,ET ester
CID 23274571
Propan-2-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 58516551
[4-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)cyclohexyl] prop-2-enoate
CID 58545249
[3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)-2,2-dimethylpropyl] prop-2-enoate
CID 58545250
Pentyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 69337419
3-Methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 69337426

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl prop-2-enoate?
The IUPAC name of 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl prop-2-enoate (CID 19352853) is 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl prop-2-enoate.
What is the SMILES notation for 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl prop-2-enoate?
The canonical SMILES for 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl prop-2-enoate is C=CC(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl prop-2-enoate?
The InChIKey is NAZFGHLLJRSQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-13(17)20-10-8-6-5-7-9-16-14(18)11(2)12(3)15(16)19/h4H,1,5-10H2,2-3H3.
What are the key properties of 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl prop-2-enoate?
6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl prop-2-enoate has a molecular weight of 279.34 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl prop-2-enoate is sourced from PubChem (CID 19352853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).