(4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate

C14H17NO6 — CID 21253141

IUPAC(4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate
SMILESCCOCCC(=O)CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO6/c1-2-20-8-7-13(16)9-14(17)21-10-11-3-5-12(6-4-11)15(18)19/h3-6H,2,7-10H2,1H3
InChIKeyGAXRXKVGDQWJNH-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.02
Rot. Bonds9

About (4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate

(4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate (PubChem CID 21253141) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate
PubChem CID21253141
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate
SMILESCCOCCC(=O)CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO6/c1-2-20-8-7-13(16)9-14(17)21-10-11-3-5-12(6-4-11)15(18)19/h3-6H,2,7-10H2,1H3
InChIKeyGAXRXKVGDQWJNH-UHFFFAOYSA-N
XLogP2.02
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
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(4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate
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CID 67941238
ethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate
CID 2948872
(4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate
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(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
(4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate
CID 3961538
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N'-(3-ethoxypropanoyl)-2-(4-nitrophenoxy)propanehydrazide
CID 17357947

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate?
The IUPAC name of (4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate (CID 21253141) is (4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate?
The canonical SMILES for (4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate is CCOCCC(=O)CC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate?
The InChIKey is GAXRXKVGDQWJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-2-20-8-7-13(16)9-14(17)21-10-11-3-5-12(6-4-11)15(18)19/h3-6H,2,7-10H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate?
(4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate has a molecular weight of 295.29 g/mol, XLogP of 2.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate is sourced from PubChem (CID 21253141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).