methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclohexyl)propanoate

C18H25NO4 — CID 126653318

IUPACmethyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclohexyl)propanoate
SMILESCOC(=O)C(C)C(c1ccc(C)cc1)C1([N+](=O)[O-])CCCCC1
InChIInChI=1S/C18H25NO4/c1-13-7-9-15(10-8-13)16(14(2)17(20)23-3)18(19(21)22)11-5-4-6-12-18/h7-10,14,16H,4-6,11-12H2,1-3H3
InChIKeyULVZCUFDGPEWIL-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.87
Rot. Bonds5

About methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclohexyl)propanoate

methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclohexyl)propanoate (PubChem CID 126653318) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclohexyl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclohexyl)propanoate
PubChem CID126653318
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namemethyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclohexyl)propanoate
SMILESCOC(=O)C(C)C(c1ccc(C)cc1)C1([N+](=O)[O-])CCCCC1
InChIInChI=1S/C18H25NO4/c1-13-7-9-15(10-8-13)16(14(2)17(20)23-3)18(19(21)22)11-5-4-6-12-18/h7-10,14,16H,4-6,11-12H2,1-3H3
InChIKeyULVZCUFDGPEWIL-UHFFFAOYSA-N
XLogP3.87
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

carbon dioxide;methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclopentyl)propanoate
CID 157247064
methyl 2-methyl-3-[1-(4-methylphenyl)ethylamino]butanoate
CID 79392498
(1-methylcyclohexyl) 2-(4-nitrophenyl)propanoate
CID 54068492
dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
CID 141073428
methyl (2S)-2-(4-methylanilino)propanoate
CID 6940435
1-[(1S)-1-(4-methylphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 141176287
methyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate
CID 15432216
methyl 2-hydroxy-3-(4-methylphenyl)butanoate
CID 66289000
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296864
4-(1-nitrocyclohexyl)-4-phenylbutan-2-one
CID 71361519
methyl 2-[(4-methylbenzoyl)amino]propanoate
CID 531439
methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate
CID 117245155

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclohexyl)propanoate?
The IUPAC name of methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclohexyl)propanoate (CID 126653318) is methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclohexyl)propanoate.
What is the SMILES notation for methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclohexyl)propanoate?
The canonical SMILES for methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclohexyl)propanoate is COC(=O)C(C)C(c1ccc(C)cc1)C1([N+](=O)[O-])CCCCC1.
What is the InChIKey of methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclohexyl)propanoate?
The InChIKey is ULVZCUFDGPEWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13-7-9-15(10-8-13)16(14(2)17(20)23-3)18(19(21)22)11-5-4-6-12-18/h7-10,14,16H,4-6,11-12H2,1-3H3.
What are the key properties of methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclohexyl)propanoate?
methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclohexyl)propanoate has a molecular weight of 319.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclohexyl)propanoate is sourced from PubChem (CID 126653318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).