1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)octan-2-yl 2-methylprop-2-enoate

C18H27NO4 — CID 23304140

IUPAC1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)octan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCC)CN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H27NO4/c1-6-7-8-9-10-15(23-18(22)12(2)3)11-19-16(20)13(4)14(5)17(19)21/h15H,2,6-11H2,1,3-5H3
InChIKeyFIZDONBQMMKWRO-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.15
Rot. Bonds9

About 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)octan-2-yl 2-methylprop-2-enoate

1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)octan-2-yl 2-methylprop-2-enoate (PubChem CID 23304140) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)octan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)octan-2-yl 2-methylprop-2-enoate
PubChem CID23304140
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)octan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCC)CN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H27NO4/c1-6-7-8-9-10-15(23-18(22)12(2)3)11-19-16(20)13(4)14(5)17(19)21/h15H,2,6-11H2,1,3-5H3
InChIKeyFIZDONBQMMKWRO-UHFFFAOYSA-N
XLogP3.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)octan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)octan-2-yl 2-methylprop-2-enoate (CID 23304140) is 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)octan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)octan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)octan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCCC)CN1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)octan-2-yl 2-methylprop-2-enoate?
The InChIKey is FIZDONBQMMKWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-6-7-8-9-10-15(23-18(22)12(2)3)11-19-16(20)13(4)14(5)17(19)21/h15H,2,6-11H2,1,3-5H3.
What are the key properties of 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)octan-2-yl 2-methylprop-2-enoate?
1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)octan-2-yl 2-methylprop-2-enoate has a molecular weight of 321.42 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)octan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 23304140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).