(4-nitrophenyl)methyl 2-ethylperoxy-3-oxohexanoate

C15H19NO7 — CID 141002731

IUPAC(4-nitrophenyl)methyl 2-ethylperoxy-3-oxohexanoate
SMILESCCCC(=O)C(OOCC)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19NO7/c1-3-5-13(17)14(23-22-4-2)15(18)21-10-11-6-8-12(9-7-11)16(19)20/h6-9,14H,3-5,10H2,1-2H3
InChIKeyMIXNKEHYQZYDLY-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.34
Rot. Bonds10

About (4-nitrophenyl)methyl 2-ethylperoxy-3-oxohexanoate

(4-nitrophenyl)methyl 2-ethylperoxy-3-oxohexanoate (PubChem CID 141002731) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-ethylperoxy-3-oxohexanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-ethylperoxy-3-oxohexanoate
PubChem CID141002731
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name(4-nitrophenyl)methyl 2-ethylperoxy-3-oxohexanoate
SMILESCCCC(=O)C(OOCC)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19NO7/c1-3-5-13(17)14(23-22-4-2)15(18)21-10-11-6-8-12(9-7-11)16(19)20/h6-9,14H,3-5,10H2,1-2H3
InChIKeyMIXNKEHYQZYDLY-UHFFFAOYSA-N
XLogP2.34
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
azetidine-2,3,4-trione;(4-nitrophenyl)methyl butanoate
CID 67941238
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
(4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate
CID 4060213
6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate
CID 150445810
1-methoxy-3-[(4-nitrophenyl)methyl]heptane-2,4-dione
CID 10334571
N-[(4-nitrophenyl)methyl]butanehydrazide
CID 178067833
(4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate
CID 21253141

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-ethylperoxy-3-oxohexanoate?
The IUPAC name of (4-nitrophenyl)methyl 2-ethylperoxy-3-oxohexanoate (CID 141002731) is (4-nitrophenyl)methyl 2-ethylperoxy-3-oxohexanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-ethylperoxy-3-oxohexanoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-ethylperoxy-3-oxohexanoate is CCCC(=O)C(OOCC)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-ethylperoxy-3-oxohexanoate?
The InChIKey is MIXNKEHYQZYDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO7/c1-3-5-13(17)14(23-22-4-2)15(18)21-10-11-6-8-12(9-7-11)16(19)20/h6-9,14H,3-5,10H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 2-ethylperoxy-3-oxohexanoate?
(4-nitrophenyl)methyl 2-ethylperoxy-3-oxohexanoate has a molecular weight of 325.32 g/mol, XLogP of 2.34, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-ethylperoxy-3-oxohexanoate is sourced from PubChem (CID 141002731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).