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

C16H23NO4 — CID 19352837

IUPAC1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCC)CN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C16H23NO4/c1-6-7-8-13(21-16(20)10(2)3)9-17-14(18)11(4)12(5)15(17)19/h13H,2,6-9H2,1,3-5H3
InChIKeyRKXUOQFNYNLGPC-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.37
Rot. Bonds7

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

1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexan-2-yl 2-methylprop-2-enoate (PubChem CID 19352837) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexan-2-yl 2-methylprop-2-enoate
PubChem CID19352837
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCC)CN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C16H23NO4/c1-6-7-8-13(21-16(20)10(2)3)9-17-14(18)11(4)12(5)15(17)19/h13H,2,6-9H2,1,3-5H3
InChIKeyRKXUOQFNYNLGPC-UHFFFAOYSA-N
XLogP2.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)hexan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexan-2-yl 2-methylprop-2-enoate (CID 19352837) is 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCC)CN1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexan-2-yl 2-methylprop-2-enoate?
The InChIKey is RKXUOQFNYNLGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-6-7-8-13(21-16(20)10(2)3)9-17-14(18)11(4)12(5)15(17)19/h13H,2,6-9H2,1,3-5H3.
What are the key properties of 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexan-2-yl 2-methylprop-2-enoate?
1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexan-2-yl 2-methylprop-2-enoate has a molecular weight of 293.36 g/mol, XLogP of 2.37, 7 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)hexan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 19352837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).