1-O-[(4-methyl-3-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate

C16H21NO6 — CID 91720913

IUPAC1-O-[(4-methyl-3-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate
SMILESCc1ccc(COC(=O)CCC(=O)OCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21NO6/c1-11(2)9-22-15(18)6-7-16(19)23-10-13-5-4-12(3)14(8-13)17(20)21/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyMGNDJLKWHRSJLY-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.93
Rot. Bonds8

About 1-O-[(4-methyl-3-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate

1-O-[(4-methyl-3-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate (PubChem CID 91720913) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-O-[(4-methyl-3-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate.

Molecular Properties

Compound Name1-O-[(4-methyl-3-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate
PubChem CID91720913
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name1-O-[(4-methyl-3-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate
SMILESCc1ccc(COC(=O)CCC(=O)OCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21NO6/c1-11(2)9-22-15(18)6-7-16(19)23-10-13-5-4-12(3)14(8-13)17(20)21/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyMGNDJLKWHRSJLY-UHFFFAOYSA-N
XLogP2.93
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-O-[(4-methyl-3-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate?
The IUPAC name of 1-O-[(4-methyl-3-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate (CID 91720913) is 1-O-[(4-methyl-3-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate.
What is the SMILES notation for 1-O-[(4-methyl-3-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate?
The canonical SMILES for 1-O-[(4-methyl-3-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate is Cc1ccc(COC(=O)CCC(=O)OCC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1-O-[(4-methyl-3-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate?
The InChIKey is MGNDJLKWHRSJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-11(2)9-22-15(18)6-7-16(19)23-10-13-5-4-12(3)14(8-13)17(20)21/h4-5,8,11H,6-7,9-10H2,1-3H3.
What are the key properties of 1-O-[(4-methyl-3-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate?
1-O-[(4-methyl-3-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate has a molecular weight of 323.35 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(4-methyl-3-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate is sourced from PubChem (CID 91720913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).