methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione

C16H23NO4 — CID 159386975

IUPACmethane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
SMILESC.CC(C)CN1C(=O)c2ccccc2C1=O.COC(C)=O
InChIInChI=1S/C12H13NO2.C3H6O2.CH4/c1-8(2)7-13-11(14)9-5-3-4-6-10(9)12(13)15;1-3(4)5-2;/h3-6,8H,7H2,1-2H3;1-2H3;1H4
InChIKeyLLPTXPKFJFVILC-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.75
Rot. Bonds2

About methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione

methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione (PubChem CID 159386975) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione.

Molecular Properties

Compound Namemethane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
PubChem CID159386975
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
SMILESC.CC(C)CN1C(=O)c2ccccc2C1=O.COC(C)=O
InChIInChI=1S/C12H13NO2.C3H6O2.CH4/c1-8(2)7-13-11(14)9-5-3-4-6-10(9)12(13)15;1-3(4)5-2;/h3-6,8H,7H2,1-2H3;1-2H3;1H4
InChIKeyLLPTXPKFJFVILC-UHFFFAOYSA-N
XLogP2.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940
2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 139039322
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
3-hydroxy-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110581599
methyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate
CID 167019726
(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate
CID 164850701
[1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate
CID 101070696
[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate
CID 102589815
3-(1,3-dioxoisoindol-2-yl)-N-methoxypropanamide
CID 51074410
3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid
CID 71583338
2-(1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 2787083
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023

Frequently Asked Questions

What is the IUPAC name of methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione?
The IUPAC name of methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione (CID 159386975) is methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione.
What is the SMILES notation for methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione?
The canonical SMILES for methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione is C.CC(C)CN1C(=O)c2ccccc2C1=O.COC(C)=O.
What is the InChIKey of methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione?
The InChIKey is LLPTXPKFJFVILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2.C3H6O2.CH4/c1-8(2)7-13-11(14)9-5-3-4-6-10(9)12(13)15;1-3(4)5-2;/h3-6,8H,7H2,1-2H3;1-2H3;1H4.
What are the key properties of methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione?
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione has a molecular weight of 293.36 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione is sourced from PubChem (CID 159386975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).