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

C14H17NO6 — CID 91702422

IUPAC1-O-ethyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate
SMILESCCOC(=O)CCC(=O)OCc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO6/c1-3-20-13(16)6-7-14(17)21-9-11-5-4-10(2)12(8-11)15(18)19/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyRUKBUDXQQDIWMM-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.29
Rot. Bonds7

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

1-O-ethyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate (PubChem CID 91702422) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate
PubChem CID91702422
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name1-O-ethyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate
SMILESCCOC(=O)CCC(=O)OCc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO6/c1-3-20-13(16)6-7-14(17)21-9-11-5-4-10(2)12(8-11)15(18)19/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyRUKBUDXQQDIWMM-UHFFFAOYSA-N
XLogP2.29
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.29
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-ethyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate?
The IUPAC name of 1-O-ethyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate (CID 91702422) is 1-O-ethyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate is CCOC(=O)CCC(=O)OCc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-O-ethyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate?
The InChIKey is RUKBUDXQQDIWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-3-20-13(16)6-7-14(17)21-9-11-5-4-10(2)12(8-11)15(18)19/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 1-O-ethyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate?
1-O-ethyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate has a molecular weight of 295.29 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[(4-methyl-3-nitrophenyl)methyl] butanedioate is sourced from PubChem (CID 91702422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).