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

C17H23NO6 — CID 91702613

IUPAC4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-pentyl butanedioate
SMILESCCCCCOC(=O)CCC(=O)OCc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23NO6/c1-3-4-5-10-23-16(19)8-9-17(20)24-12-14-7-6-13(2)15(11-14)18(21)22/h6-7,11H,3-5,8-10,12H2,1-2H3
InChIKeyQDJKWQXGXNYSKB-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.46
Rot. Bonds10

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

4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-pentyl butanedioate (PubChem CID 91702613) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-pentyl butanedioate.

Molecular Properties

Compound Name4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-pentyl butanedioate
PubChem CID91702613
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-pentyl butanedioate
SMILESCCCCCOC(=O)CCC(=O)OCc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23NO6/c1-3-4-5-10-23-16(19)8-9-17(20)24-12-14-7-6-13(2)15(11-14)18(21)22/h6-7,11H,3-5,8-10,12H2,1-2H3
InChIKeyQDJKWQXGXNYSKB-UHFFFAOYSA-N
XLogP3.46
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.46
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 4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-pentyl butanedioate?
The IUPAC name of 4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-pentyl butanedioate (CID 91702613) is 4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-pentyl butanedioate.
What is the SMILES notation for 4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-pentyl butanedioate?
The canonical SMILES for 4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-pentyl butanedioate is CCCCCOC(=O)CCC(=O)OCc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-pentyl butanedioate?
The InChIKey is QDJKWQXGXNYSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-3-4-5-10-23-16(19)8-9-17(20)24-12-14-7-6-13(2)15(11-14)18(21)22/h6-7,11H,3-5,8-10,12H2,1-2H3.
What are the key properties of 4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-pentyl butanedioate?
4-O-[(4-methyl-3-nitrophenyl)methyl] 1-O-pentyl butanedioate has a molecular weight of 337.37 g/mol, XLogP of 3.46, 10 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-pentyl butanedioate is sourced from PubChem (CID 91702613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).