prop-2-enyl 2-acetyl-5-(1,3-dioxoisoindol-2-yl)pentanoate

C18H19NO5 — CID 69480127

IUPACprop-2-enyl 2-acetyl-5-(1,3-dioxoisoindol-2-yl)pentanoate
SMILESC=CCOC(=O)C(CCCN1C(=O)c2ccccc2C1=O)C(C)=O
InChIInChI=1S/C18H19NO5/c1-3-11-24-18(23)13(12(2)20)9-6-10-19-16(21)14-7-4-5-8-15(14)17(19)22/h3-5,7-8,13H,1,6,9-11H2,2H3
InChIKeyKYQDDVBDQRBPJN-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.00
Rot. Bonds8

About prop-2-enyl 2-acetyl-5-(1,3-dioxoisoindol-2-yl)pentanoate

prop-2-enyl 2-acetyl-5-(1,3-dioxoisoindol-2-yl)pentanoate (PubChem CID 69480127) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is prop-2-enyl 2-acetyl-5-(1,3-dioxoisoindol-2-yl)pentanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-acetyl-5-(1,3-dioxoisoindol-2-yl)pentanoate
PubChem CID69480127
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Nameprop-2-enyl 2-acetyl-5-(1,3-dioxoisoindol-2-yl)pentanoate
SMILESC=CCOC(=O)C(CCCN1C(=O)c2ccccc2C1=O)C(C)=O
InChIInChI=1S/C18H19NO5/c1-3-11-24-18(23)13(12(2)20)9-6-10-19-16(21)14-7-4-5-8-15(14)17(19)22/h3-5,7-8,13H,1,6,9-11H2,2H3
InChIKeyKYQDDVBDQRBPJN-UHFFFAOYSA-N
XLogP2.00
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione
CID 89147876
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-pentadec-14-enylisoindole-1,3-dione
CID 140882474
2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione
CID 59923990
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
4-(1,3-dioxoisoindol-2-yl)butyl 3-aminobut-2-enoate
CID 70417660
3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate
CID 70418565
2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
CID 10084995
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
prop-2-enyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate
CID 108562084
2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride
CID 89149120

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-acetyl-5-(1,3-dioxoisoindol-2-yl)pentanoate?
The IUPAC name of prop-2-enyl 2-acetyl-5-(1,3-dioxoisoindol-2-yl)pentanoate (CID 69480127) is prop-2-enyl 2-acetyl-5-(1,3-dioxoisoindol-2-yl)pentanoate.
What is the SMILES notation for prop-2-enyl 2-acetyl-5-(1,3-dioxoisoindol-2-yl)pentanoate?
The canonical SMILES for prop-2-enyl 2-acetyl-5-(1,3-dioxoisoindol-2-yl)pentanoate is C=CCOC(=O)C(CCCN1C(=O)c2ccccc2C1=O)C(C)=O.
What is the InChIKey of prop-2-enyl 2-acetyl-5-(1,3-dioxoisoindol-2-yl)pentanoate?
The InChIKey is KYQDDVBDQRBPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-3-11-24-18(23)13(12(2)20)9-6-10-19-16(21)14-7-4-5-8-15(14)17(19)22/h3-5,7-8,13H,1,6,9-11H2,2H3.
What are the key properties of prop-2-enyl 2-acetyl-5-(1,3-dioxoisoindol-2-yl)pentanoate?
prop-2-enyl 2-acetyl-5-(1,3-dioxoisoindol-2-yl)pentanoate has a molecular weight of 329.35 g/mol, XLogP of 2.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-acetyl-5-(1,3-dioxoisoindol-2-yl)pentanoate is sourced from PubChem (CID 69480127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).