4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid

C13H17NO4 — CID 171718996

IUPAC4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid
SMILESCc1ccc(C(CC(=O)O)C(C)(C)[N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO4/c1-9-4-6-10(7-5-9)11(8-12(15)16)13(2,3)14(17)18/h4-7,11H,8H2,1-3H3,(H,15,16)
InChIKeyGBJJROKENYZISH-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.61
Rot. Bonds5

About 4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid

4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid (PubChem CID 171718996) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid.

Molecular Properties

Compound Name4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid
PubChem CID171718996
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid
SMILESCc1ccc(C(CC(=O)O)C(C)(C)[N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO4/c1-9-4-6-10(7-5-9)11(8-12(15)16)13(2,3)14(17)18/h4-7,11H,8H2,1-3H3,(H,15,16)
InChIKeyGBJJROKENYZISH-UHFFFAOYSA-N
XLogP2.61
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(4-hydroxyphenyl)-5-methyl-5-nitrohexan-2-one
CID 16720259
(4S)-4-(4-chlorophenyl)-5-methyl-5-nitrohexan-2-one
CID 10890927
(4S)-5-methyl-5-nitro-4-(4-nitrophenyl)hexan-2-one
CID 11808087
5-methyl-4-(4-methylphenyl)-5-nitrohexanal
CID 171718956
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
1-(3-bromophenyl)-4-methyl-4-nitro-3-phenylpentan-1-one
CID 101131060
(3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one
CID 101184132
3-methyl-4-(4-methylphenyl)pentanoic acid
CID 24973489
3-(4-methylphenyl)-4-nitrobutanoic acid;methyl prop-2-enoate
CID 70410251
2-benzamido-2,3-bis(4-methylphenyl)pentanedioic acid
CID 162350853
tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate
CID 135055962
2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid
CID 155434502

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid?
The IUPAC name of 4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid (CID 171718996) is 4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid.
What is the SMILES notation for 4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid?
The canonical SMILES for 4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid is Cc1ccc(C(CC(=O)O)C(C)(C)[N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid?
The InChIKey is GBJJROKENYZISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-4-6-10(7-5-9)11(8-12(15)16)13(2,3)14(17)18/h4-7,11H,8H2,1-3H3,(H,15,16).
What are the key properties of 4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid?
4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid is sourced from PubChem (CID 171718996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).