1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate

C15H18N2O8 — CID 91718095

IUPAC1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate
SMILESCCOC(=O)CCCC(=O)OCc1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O8/c1-3-24-14(18)5-4-6-15(19)25-9-11-7-12(16(20)21)10(2)13(8-11)17(22)23/h7-8H,3-6,9H2,1-2H3
InChIKeyOVSANYFZAWXWOR-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.59
Rot. Bonds9

About 1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate

1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate (PubChem CID 91718095) has the molecular formula C15H18N2O8 and a molecular weight of 354.32 g/mol. Its IUPAC name is 1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate
PubChem CID91718095
Molecular FormulaC15H18N2O8
Molecular Weight354.32 g/mol
Exact Mass354.11
IUPAC Name1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate
SMILESCCOC(=O)CCCC(=O)OCc1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O8/c1-3-24-14(18)5-4-6-15(19)25-9-11-7-12(16(20)21)10(2)13(8-11)17(22)23/h7-8H,3-6,9H2,1-2H3
InChIKeyOVSANYFZAWXWOR-UHFFFAOYSA-N
XLogP2.59
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

(3-formyl-4-hydroxy-5-nitrophenyl)methyl decanoate
CID 19930653
7-O-[(3,5-dichlorophenyl)methyl] 1-O-ethyl heptanedioate
CID 91723246
10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate
CID 91725339
2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate
CID 91720665
1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate
CID 91718301
(3,5-dinitrophenyl)methyl 4-aminobutanoate
CID 166671159
ethyl 3-(3-methyl-4-nitrophenyl)propanoate
CID 174727646
10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate
CID 91721353
ethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate
CID 107076096
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
ethyl 4-[2-nitro-4-(1,3-thiazol-2-ylmethyl)phenyl]butanoate
CID 142479118
1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate
CID 91731851

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate (CID 91718095) is 1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate is CCOC(=O)CCCC(=O)OCc1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate?
The InChIKey is OVSANYFZAWXWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O8/c1-3-24-14(18)5-4-6-15(19)25-9-11-7-12(16(20)21)10(2)13(8-11)17(22)23/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate?
1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate has a molecular weight of 354.32 g/mol, XLogP of 2.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate is sourced from PubChem (CID 91718095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).