(2-cyclohexyl-2-methyl-3-oxobutyl) 4-nitrobenzoate

C18H23NO5 — CID 15316620

IUPAC(2-cyclohexyl-2-methyl-3-oxobutyl) 4-nitrobenzoate
SMILESCC(=O)C(C)(COC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C18H23NO5/c1-13(20)18(2,15-6-4-3-5-7-15)12-24-17(21)14-8-10-16(11-9-14)19(22)23/h8-11,15H,3-7,12H2,1-2H3
InChIKeyXUTQMZBAZAAMJF-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.93
Rot. Bonds6

About (2-cyclohexyl-2-methyl-3-oxobutyl) 4-nitrobenzoate

(2-cyclohexyl-2-methyl-3-oxobutyl) 4-nitrobenzoate (PubChem CID 15316620) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (2-cyclohexyl-2-methyl-3-oxobutyl) 4-nitrobenzoate.

Molecular Properties

Compound Name(2-cyclohexyl-2-methyl-3-oxobutyl) 4-nitrobenzoate
PubChem CID15316620
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(2-cyclohexyl-2-methyl-3-oxobutyl) 4-nitrobenzoate
SMILESCC(=O)C(C)(COC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C18H23NO5/c1-13(20)18(2,15-6-4-3-5-7-15)12-24-17(21)14-8-10-16(11-9-14)19(22)23/h8-11,15H,3-7,12H2,1-2H3
InChIKeyXUTQMZBAZAAMJF-UHFFFAOYSA-N
XLogP3.93
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
[(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate
CID 15316615
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
acetyloxymethyl 4-nitrobenzoate
CID 141015778
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827
2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
CID 96528425
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-nitrobenzoate
CID 175035058
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
cyclopent-3-en-1-ylmethyl 4-nitrobenzoate
CID 67395687
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-2-methyl-3-oxobutyl) 4-nitrobenzoate?
The IUPAC name of (2-cyclohexyl-2-methyl-3-oxobutyl) 4-nitrobenzoate (CID 15316620) is (2-cyclohexyl-2-methyl-3-oxobutyl) 4-nitrobenzoate.
What is the SMILES notation for (2-cyclohexyl-2-methyl-3-oxobutyl) 4-nitrobenzoate?
The canonical SMILES for (2-cyclohexyl-2-methyl-3-oxobutyl) 4-nitrobenzoate is CC(=O)C(C)(COC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1.
What is the InChIKey of (2-cyclohexyl-2-methyl-3-oxobutyl) 4-nitrobenzoate?
The InChIKey is XUTQMZBAZAAMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-13(20)18(2,15-6-4-3-5-7-15)12-24-17(21)14-8-10-16(11-9-14)19(22)23/h8-11,15H,3-7,12H2,1-2H3.
What are the key properties of (2-cyclohexyl-2-methyl-3-oxobutyl) 4-nitrobenzoate?
(2-cyclohexyl-2-methyl-3-oxobutyl) 4-nitrobenzoate has a molecular weight of 333.38 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-2-methyl-3-oxobutyl) 4-nitrobenzoate is sourced from PubChem (CID 15316620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).