ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C16H19NO4 — CID 11231567

IUPACethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO4/c1-4-21-16(20)13(9-10(2)3)17-14(18)11-7-5-6-8-12(11)15(17)19/h5-8,10,13H,4,9H2,1-3H3
InChIKeyGXRCVGPCSJWKHK-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.26
Rot. Bonds5

About ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 11231567) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID11231567
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nameethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO4/c1-4-21-16(20)13(9-10(2)3)17-14(18)11-7-5-6-8-12(11)15(17)19/h5-8,10,13H,4,9H2,1-3H3
InChIKeyGXRCVGPCSJWKHK-UHFFFAOYSA-N
XLogP2.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 11231567) is ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CCOC(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is GXRCVGPCSJWKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-4-21-16(20)13(9-10(2)3)17-14(18)11-7-5-6-8-12(11)15(17)19/h5-8,10,13H,4,9H2,1-3H3.
What are the key properties of ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 289.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 11231567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).