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

C16H21NO6 — CID 91702604

IUPAC1-O-butyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate
SMILESCCCCOC(=O)CCC(=O)OCc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21NO6/c1-3-4-9-22-15(18)7-8-16(19)23-11-13-6-5-12(2)14(10-13)17(20)21/h5-6,10H,3-4,7-9,11H2,1-2H3
InChIKeyPSLZJBBQHHVWMV-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.07
Rot. Bonds9

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

1-O-butyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate (PubChem CID 91702604) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-O-butyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate
PubChem CID91702604
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name1-O-butyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate
SMILESCCCCOC(=O)CCC(=O)OCc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21NO6/c1-3-4-9-22-15(18)7-8-16(19)23-11-13-6-5-12(2)14(10-13)17(20)21/h5-6,10H,3-4,7-9,11H2,1-2H3
InChIKeyPSLZJBBQHHVWMV-UHFFFAOYSA-N
XLogP3.07
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate?
The IUPAC name of 1-O-butyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate (CID 91702604) is 1-O-butyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate.
What is the SMILES notation for 1-O-butyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate?
The canonical SMILES for 1-O-butyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate is CCCCOC(=O)CCC(=O)OCc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-O-butyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate?
The InChIKey is PSLZJBBQHHVWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-3-4-9-22-15(18)7-8-16(19)23-11-13-6-5-12(2)14(10-13)17(20)21/h5-6,10H,3-4,7-9,11H2,1-2H3.
What are the key properties of 1-O-butyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate?
1-O-butyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate has a molecular weight of 323.35 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate is sourced from PubChem (CID 91702604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).