2-(1-hydroxy-5-methyl-4-oxohex-5-enyl)-5-methylisoindole-1,3-dione

C16H17NO4 — CID 139691610

IUPAC2-(1-hydroxy-5-methyl-4-oxohex-5-enyl)-5-methylisoindole-1,3-dione
SMILESC=C(C)C(=O)CCC(O)N1C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C16H17NO4/c1-9(2)13(18)6-7-14(19)17-15(20)11-5-4-10(3)8-12(11)16(17)21/h4-5,8,14,19H,1,6-7H2,2-3H3
InChIKeyHHONYUXWIGZCNN-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.83
Rot. Bonds5

About 2-(1-hydroxy-5-methyl-4-oxohex-5-enyl)-5-methylisoindole-1,3-dione

2-(1-hydroxy-5-methyl-4-oxohex-5-enyl)-5-methylisoindole-1,3-dione (PubChem CID 139691610) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-(1-hydroxy-5-methyl-4-oxohex-5-enyl)-5-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-hydroxy-5-methyl-4-oxohex-5-enyl)-5-methylisoindole-1,3-dione
PubChem CID139691610
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name2-(1-hydroxy-5-methyl-4-oxohex-5-enyl)-5-methylisoindole-1,3-dione
SMILESC=C(C)C(=O)CCC(O)N1C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C16H17NO4/c1-9(2)13(18)6-7-14(19)17-15(20)11-5-4-10(3)8-12(11)16(17)21/h4-5,8,14,19H,1,6-7H2,2-3H3
InChIKeyHHONYUXWIGZCNN-UHFFFAOYSA-N
XLogP1.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.83
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'}

Analyze 2-(1-hydroxy-5-methyl-4-oxohex-5-enyl)-5-methylisoindole-1,3-dione with MolForge

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Related Compounds

5-chloro-2-(1-hydroxy-4-methyl-3-oxopent-4-enyl)isoindole-1,3-dione
CID 139691608
2-hexan-3-yl-5-methylisoindole-1,3-dione
CID 123821661
2-[(2R)-1-hydroxy-3-methylbutan-2-yl]-5-methylisoindole-1,3-dione
CID 79244817
5-chloro-2-(1-hydroxy-2,5-dimethyl-4-oxohex-5-enyl)isoindole-1,3-dione
CID 139691577
2-(2-hydroxypropyl)-5-methylisoindole-1,3-dione
CID 61208292
3-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 43345958
2-(1-aminopentan-3-yl)-5-methylisoindole-1,3-dione
CID 62651246
2-methyl-5-(4-methylphenyl)pent-1-en-3-one
CID 105113096
2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione
CID 113492803
N-[(2S)-1-aminopropan-2-yl]-2-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 120509037
2-[methyl-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]amino]acetic acid
CID 119346595
N-(3-amino-2-methylpropyl)-2-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 119995908

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-5-methyl-4-oxohex-5-enyl)-5-methylisoindole-1,3-dione?
The IUPAC name of 2-(1-hydroxy-5-methyl-4-oxohex-5-enyl)-5-methylisoindole-1,3-dione (CID 139691610) is 2-(1-hydroxy-5-methyl-4-oxohex-5-enyl)-5-methylisoindole-1,3-dione.
What is the SMILES notation for 2-(1-hydroxy-5-methyl-4-oxohex-5-enyl)-5-methylisoindole-1,3-dione?
The canonical SMILES for 2-(1-hydroxy-5-methyl-4-oxohex-5-enyl)-5-methylisoindole-1,3-dione is C=C(C)C(=O)CCC(O)N1C(=O)c2ccc(C)cc2C1=O.
What is the InChIKey of 2-(1-hydroxy-5-methyl-4-oxohex-5-enyl)-5-methylisoindole-1,3-dione?
The InChIKey is HHONYUXWIGZCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-9(2)13(18)6-7-14(19)17-15(20)11-5-4-10(3)8-12(11)16(17)21/h4-5,8,14,19H,1,6-7H2,2-3H3.
What are the key properties of 2-(1-hydroxy-5-methyl-4-oxohex-5-enyl)-5-methylisoindole-1,3-dione?
2-(1-hydroxy-5-methyl-4-oxohex-5-enyl)-5-methylisoindole-1,3-dione has a molecular weight of 287.32 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-5-methyl-4-oxohex-5-enyl)-5-methylisoindole-1,3-dione is sourced from PubChem (CID 139691610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).