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

C15H19NO6 — CID 91702597

IUPAC4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)OCc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19NO6/c1-3-8-21-14(17)6-7-15(18)22-10-12-5-4-11(2)13(9-12)16(19)20/h4-5,9H,3,6-8,10H2,1-2H3
InChIKeyYCRZNMBSOWMHFT-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.68
Rot. Bonds8

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

4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-propyl butanedioate (PubChem CID 91702597) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-propyl butanedioate.

Molecular Properties

Compound Name4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-propyl butanedioate
PubChem CID91702597
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)OCc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19NO6/c1-3-8-21-14(17)6-7-15(18)22-10-12-5-4-11(2)13(9-12)16(19)20/h4-5,9H,3,6-8,10H2,1-2H3
InChIKeyYCRZNMBSOWMHFT-UHFFFAOYSA-N
XLogP2.68
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.68
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 4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-propyl butanedioate?
The IUPAC name of 4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-propyl butanedioate (CID 91702597) is 4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-propyl butanedioate.
What is the SMILES notation for 4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-propyl butanedioate?
The canonical SMILES for 4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-propyl butanedioate is CCCOC(=O)CCC(=O)OCc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-propyl butanedioate?
The InChIKey is YCRZNMBSOWMHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6/c1-3-8-21-14(17)6-7-15(18)22-10-12-5-4-11(2)13(9-12)16(19)20/h4-5,9H,3,6-8,10H2,1-2H3.
What are the key properties of 4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-propyl butanedioate?
4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-propyl butanedioate has a molecular weight of 309.32 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-propyl butanedioate is sourced from PubChem (CID 91702597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).