(2,4-dinitrophenyl) 2-methyldodecanoate

C19H28N2O6 — CID 154640763

IUPAC(2,4-dinitrophenyl) 2-methyldodecanoate
SMILESCCCCCCCCCCC(C)C(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H28N2O6/c1-3-4-5-6-7-8-9-10-11-15(2)19(22)27-18-13-12-16(20(23)24)14-17(18)21(25)26/h12-15H,3-11H2,1-2H3
InChIKeyAGUUDLLQCYVMFH-UHFFFAOYSA-N
MW380.44 g/mol
LogP5.58
Rot. Bonds13

About (2,4-dinitrophenyl) 2-methyldodecanoate

(2,4-dinitrophenyl) 2-methyldodecanoate (PubChem CID 154640763) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is (2,4-dinitrophenyl) 2-methyldodecanoate.

Molecular Properties

Compound Name(2,4-dinitrophenyl) 2-methyldodecanoate
PubChem CID154640763
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name(2,4-dinitrophenyl) 2-methyldodecanoate
SMILESCCCCCCCCCCC(C)C(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H28N2O6/c1-3-4-5-6-7-8-9-10-11-15(2)19(22)27-18-13-12-16(20(23)24)14-17(18)21(25)26/h12-15H,3-11H2,1-2H3
InChIKeyAGUUDLLQCYVMFH-UHFFFAOYSA-N
XLogP5.58
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,4-dinitrophenyl) 2-methyldodecanoate 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

(2,4-dinitrophenyl) pentanoate
CID 71404931
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
(2,4-dinitrophenyl) 2-aminoacetate
CID 25182265
octan-2-yl 2-amino-4-nitrobenzoate
CID 63540460
(5-fluoro-2-nitrophenyl) 2-methylpentanoate
CID 75981586
3-nitro-4-octan-2-yloxyphenol
CID 18521100
4-(3-nitro-4-octan-2-yloxyphenyl)phenol
CID 22922930
N-heptan-2-yl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 51216237
(2-pentanoyloxyphenyl) 2-methylnonanoate
CID 90024209
(4-nitrophenyl) 2-propyloctanoate
CID 151106755
ethyl 2-(3-nitrophenoxy)tetradecanoate
CID 14122414
(2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid
CID 88745084

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl) 2-methyldodecanoate?
The IUPAC name of (2,4-dinitrophenyl) 2-methyldodecanoate (CID 154640763) is (2,4-dinitrophenyl) 2-methyldodecanoate.
What is the SMILES notation for (2,4-dinitrophenyl) 2-methyldodecanoate?
The canonical SMILES for (2,4-dinitrophenyl) 2-methyldodecanoate is CCCCCCCCCCC(C)C(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,4-dinitrophenyl) 2-methyldodecanoate?
The InChIKey is AGUUDLLQCYVMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-3-4-5-6-7-8-9-10-11-15(2)19(22)27-18-13-12-16(20(23)24)14-17(18)21(25)26/h12-15H,3-11H2,1-2H3.
What are the key properties of (2,4-dinitrophenyl) 2-methyldodecanoate?
(2,4-dinitrophenyl) 2-methyldodecanoate has a molecular weight of 380.44 g/mol, XLogP of 5.58, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl) 2-methyldodecanoate is sourced from PubChem (CID 154640763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).