(E)-3-(1-cyclohexyl-2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoic acid

C14H17NO4 — CID 141120419

IUPAC(E)-3-(1-cyclohexyl-2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\C1=CC(=O)N(C2CCCCC2)C1=O)C(=O)O
InChIInChI=1S/C14H17NO4/c1-9(14(18)19)7-10-8-12(16)15(13(10)17)11-5-3-2-4-6-11/h7-8,11H,2-6H2,1H3,(H,18,19)/b9-7+
InChIKeyFDVLEAFYMMXDGD-VQHVLOKHSA-N
MW263.29 g/mol
LogP1.65
Rot. Bonds3

About (E)-3-(1-cyclohexyl-2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoic acid

(E)-3-(1-cyclohexyl-2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoic acid (PubChem CID 141120419) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (E)-3-(1-cyclohexyl-2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-cyclohexyl-2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoic acid
PubChem CID141120419
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(E)-3-(1-cyclohexyl-2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\C1=CC(=O)N(C2CCCCC2)C1=O)C(=O)O
InChIInChI=1S/C14H17NO4/c1-9(14(18)19)7-10-8-12(16)15(13(10)17)11-5-3-2-4-6-11/h7-8,11H,2-6H2,1H3,(H,18,19)/b9-7+
InChIKeyFDVLEAFYMMXDGD-VQHVLOKHSA-N
XLogP1.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-3-(1-cyclohexyl-2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(1-cyclohexyl-2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoic acid (CID 141120419) is (E)-3-(1-cyclohexyl-2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-cyclohexyl-2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(1-cyclohexyl-2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoic acid is C/C(=C\C1=CC(=O)N(C2CCCCC2)C1=O)C(=O)O.
What is the InChIKey of (E)-3-(1-cyclohexyl-2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoic acid?
The InChIKey is FDVLEAFYMMXDGD-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9(14(18)19)7-10-8-12(16)15(13(10)17)11-5-3-2-4-6-11/h7-8,11H,2-6H2,1H3,(H,18,19)/b9-7+.
What are the key properties of (E)-3-(1-cyclohexyl-2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoic acid?
(E)-3-(1-cyclohexyl-2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-cyclohexyl-2,5-dioxopyrrol-3-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 141120419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).