(4-nitrophenyl) 2-ethylhexanoate

C14H19NO4 — CID 86186278

IUPAC(4-nitrophenyl) 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO4/c1-3-5-6-11(4-2)14(16)19-13-9-7-12(8-10-13)15(17)18/h7-11H,3-6H2,1-2H3
InChIKeyOEYWHLZPJFPHOY-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.72
Rot. Bonds7

About (4-nitrophenyl) 2-ethylhexanoate

(4-nitrophenyl) 2-ethylhexanoate (PubChem CID 86186278) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (4-nitrophenyl) 2-ethylhexanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-ethylhexanoate
PubChem CID86186278
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(4-nitrophenyl) 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO4/c1-3-5-6-11(4-2)14(16)19-13-9-7-12(8-10-13)15(17)18/h7-11H,3-6H2,1-2H3
InChIKeyOEYWHLZPJFPHOY-UHFFFAOYSA-N
XLogP3.72
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) 2-ethylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl) 2-propyloctanoate
CID 151106755
(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
CID 151237012
phenyl 2-ethylhexanoate
CID 11106897
(4-cyanophenyl) 2-ethylhexanoate
CID 11086042
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
phenyl 2-ethyloctanoate
CID 54211656
decyl (4-nitrophenyl) carbonate
CID 139808256
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid
CID 172728167
(4-nitrophenyl) hexacosanoate
CID 10907416
dibutyl 2-(4-nitrophenoxy)but-2-enedioate
CID 68975564

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-ethylhexanoate?
The IUPAC name of (4-nitrophenyl) 2-ethylhexanoate (CID 86186278) is (4-nitrophenyl) 2-ethylhexanoate.
What is the SMILES notation for (4-nitrophenyl) 2-ethylhexanoate?
The canonical SMILES for (4-nitrophenyl) 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-ethylhexanoate?
The InChIKey is OEYWHLZPJFPHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-5-6-11(4-2)14(16)19-13-9-7-12(8-10-13)15(17)18/h7-11H,3-6H2,1-2H3.
What are the key properties of (4-nitrophenyl) 2-ethylhexanoate?
(4-nitrophenyl) 2-ethylhexanoate has a molecular weight of 265.31 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-ethylhexanoate is sourced from PubChem (CID 86186278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).