(5-methyl-2-propan-2-ylcyclohexyl) 2-(1,3-dioxoisoindol-2-yl)acetate

C20H25NO4 — CID 2925732

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCC1CCC(C(C)C)C(OC(=O)CN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C20H25NO4/c1-12(2)14-9-8-13(3)10-17(14)25-18(22)11-21-19(23)15-6-4-5-7-16(15)20(21)24/h4-7,12-14,17H,8-11H2,1-3H3
InChIKeyQGVFWMVGLGEFGI-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.29
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,3-dioxoisoindol-2-yl)acetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 2925732) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID2925732
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCC1CCC(C(C)C)C(OC(=O)CN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C20H25NO4/c1-12(2)14-9-8-13(3)10-17(14)25-18(22)11-21-19(23)15-6-4-5-7-16(15)20(21)24/h4-7,12-14,17H,8-11H2,1-3H3
InChIKeyQGVFWMVGLGEFGI-UHFFFAOYSA-N
XLogP3.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,3-dioxoisoindol-2-yl)acetate with MolForge

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Related Compounds

1H-Isoindole-1,3(2H)-dione, 2-(2-(acetyloxy)ethyl)-
CID 79597
Propyl 2-(1,3-dioxoisoindolin-2-yl)acetate
CID 648307
N-Phthaloylglycine tert.-butyl ester
CID 239996
Methyl 2-phthalimidoacetate
CID 277790
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2397430
(2-Oxo-2-piperidin-1-ylethyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4306811
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid 1-cyclohexylcarbamoyl-ethyl ester
CID 6487552
phenacyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 16242505
2-[4-(2,6-dimethyl-4-morpholinyl)-4-oxobutyl]-1H-isoindole-1,3(2H)-dione
CID 18108378
(1,3-Dioxoisoindolin-2-yl)methyl cyclohexanecarboxylate
CID 895881
2-(4-methylphenyl)-2-oxoethyl N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]glycinate
CID 2898064
2-(4-methylphenyl)-2-oxoethyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoate
CID 3143222

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,3-dioxoisoindol-2-yl)acetate (CID 2925732) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,3-dioxoisoindol-2-yl)acetate is CC1CCC(C(C)C)C(OC(=O)CN2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is QGVFWMVGLGEFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-12(2)14-9-8-13(3)10-17(14)25-18(22)11-21-19(23)15-6-4-5-7-16(15)20(21)24/h4-7,12-14,17H,8-11H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 343.42 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 2925732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).