2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)ethyl 2-methylprop-2-enoate

C14H19NO4 — CID 22733769

IUPAC2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC12CCCCC1C(=O)NC2=O
InChIInChI=1S/C14H19NO4/c1-9(2)12(17)19-8-7-14-6-4-3-5-10(14)11(16)15-13(14)18/h10H,1,3-8H2,2H3,(H,15,16,18)
InChIKeyHGWXVHWNUXQXFK-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.33
Rot. Bonds4

About 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)ethyl 2-methylprop-2-enoate

2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)ethyl 2-methylprop-2-enoate (PubChem CID 22733769) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)ethyl 2-methylprop-2-enoate
PubChem CID22733769
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC12CCCCC1C(=O)NC2=O
InChIInChI=1S/C14H19NO4/c1-9(2)12(17)19-8-7-14-6-4-3-5-10(14)11(16)15-13(14)18/h10H,1,3-8H2,2H3,(H,15,16,18)
InChIKeyHGWXVHWNUXQXFK-UHFFFAOYSA-N
XLogP1.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
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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Related Compounds

ethyl 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)prop-2-enoate
CID 118293173
2-[1-(2-hydroxyethyl)cyclodecyl]ethyl 2-methylprop-2-enoate
CID 66606377
2-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-yl)ethyl 2-methylprop-2-enoate
CID 118067437
[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]oxetan-2-yl]ethyl 2-methylprop-2-enoate
CID 151986382
2-cyclohexyloxyethyl 2-methylprop-2-enoate
CID 14692693
3-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethyl]-2-oxooxepane-4-carboxylic acid
CID 54377965
2-[1-(2-propanoyloxyethyl)-4-propylcyclohexyl]ethyl 2-methylprop-2-enoate
CID 123204528
3-cyclohexyloxypropyl 2-methylprop-2-enoate
CID 139688731
1-O-ethyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 151718599
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-[(1-cyclopentylcyclohexyl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118257882

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)ethyl 2-methylprop-2-enoate (CID 22733769) is 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCC12CCCCC1C(=O)NC2=O.
What is the InChIKey of 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)ethyl 2-methylprop-2-enoate?
The InChIKey is HGWXVHWNUXQXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(2)12(17)19-8-7-14-6-4-3-5-10(14)11(16)15-13(14)18/h10H,1,3-8H2,2H3,(H,15,16,18).
What are the key properties of 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)ethyl 2-methylprop-2-enoate?
2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)ethyl 2-methylprop-2-enoate has a molecular weight of 265.31 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 22733769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).