10-(2,3-dinitrophenoxy)-10-oxodecanoic acid

C16H20N2O8 — CID 90871946

IUPAC10-(2,3-dinitrophenoxy)-10-oxodecanoic acid
SMILESO=C(O)CCCCCCCCC(=O)Oc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O8/c19-14(20)10-5-3-1-2-4-6-11-15(21)26-13-9-7-8-12(17(22)23)16(13)18(24)25/h7-9H,1-6,10-11H2,(H,19,20)
InChIKeyRLTBJVRCWISVNK-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.61
Rot. Bonds12

About 10-(2,3-dinitrophenoxy)-10-oxodecanoic acid

10-(2,3-dinitrophenoxy)-10-oxodecanoic acid (PubChem CID 90871946) has the molecular formula C16H20N2O8 and a molecular weight of 368.34 g/mol. Its IUPAC name is 10-(2,3-dinitrophenoxy)-10-oxodecanoic acid.

Molecular Properties

Compound Name10-(2,3-dinitrophenoxy)-10-oxodecanoic acid
PubChem CID90871946
Molecular FormulaC16H20N2O8
Molecular Weight368.34 g/mol
Exact Mass368.12
IUPAC Name10-(2,3-dinitrophenoxy)-10-oxodecanoic acid
SMILESO=C(O)CCCCCCCCC(=O)Oc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O8/c19-14(20)10-5-3-1-2-4-6-11-15(21)26-13-9-7-8-12(17(22)23)16(13)18(24)25/h7-9H,1-6,10-11H2,(H,19,20)
InChIKeyRLTBJVRCWISVNK-UHFFFAOYSA-N
XLogP3.61
TPSA149.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 10-(2,3-dinitrophenoxy)-10-oxodecanoic acid 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-nitrophenyl) hexadecanoate
CID 4072416
(2-nitro-3-pentadecylphenyl) pentadecanoate
CID 102468328
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
1-hydroperoxy-2,3-dinitrobenzene
CID 174901589
8-(2-ethylphenoxy)-8-oxooctanoic acid
CID 152546684
(2,3-dinitrophenyl) but-2-enoate
CID 54248471
(2,3-dinitrophenyl) (2E)-2-ethylidene-3-methylnonanoate
CID 88631584
(2-methyl-3-nitrophenyl) 3-phenylpropanoate
CID 570503

Frequently Asked Questions

What is the IUPAC name of 10-(2,3-dinitrophenoxy)-10-oxodecanoic acid?
The IUPAC name of 10-(2,3-dinitrophenoxy)-10-oxodecanoic acid (CID 90871946) is 10-(2,3-dinitrophenoxy)-10-oxodecanoic acid.
What is the SMILES notation for 10-(2,3-dinitrophenoxy)-10-oxodecanoic acid?
The canonical SMILES for 10-(2,3-dinitrophenoxy)-10-oxodecanoic acid is O=C(O)CCCCCCCCC(=O)Oc1cccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 10-(2,3-dinitrophenoxy)-10-oxodecanoic acid?
The InChIKey is RLTBJVRCWISVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O8/c19-14(20)10-5-3-1-2-4-6-11-15(21)26-13-9-7-8-12(17(22)23)16(13)18(24)25/h7-9H,1-6,10-11H2,(H,19,20).
What are the key properties of 10-(2,3-dinitrophenoxy)-10-oxodecanoic acid?
10-(2,3-dinitrophenoxy)-10-oxodecanoic acid has a molecular weight of 368.34 g/mol, XLogP of 3.61, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,3-dinitrophenoxy)-10-oxodecanoic acid is sourced from PubChem (CID 90871946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).