dodecanoic acid;nitrobenzene;zinc

C18H28NO4Zn- — CID 174895076

IUPACdodecanoic acid;nitrobenzene;zinc
SMILESCCCCCCCCCCCC(=O)O.O=[N+]([O-])c1cc[c-]cc1.[Zn]
InChIInChI=1S/C12H24O2.C6H4NO2.Zn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;8-7(9)6-4-2-1-3-5-6;/h2-11H2,1H3,(H,13,14);2-5H;/q;-1;
InChIKeyYDIZCUOQZRVEDC-UHFFFAOYSA-N
MW387.82 g/mol
LogP5.38
Rot. Bonds11

About dodecanoic acid;nitrobenzene;zinc

dodecanoic acid;nitrobenzene;zinc (PubChem CID 174895076) has the molecular formula C18H28NO4Zn- and a molecular weight of 387.82 g/mol. Its IUPAC name is dodecanoic acid;nitrobenzene;zinc.

Molecular Properties

Compound Namedodecanoic acid;nitrobenzene;zinc
PubChem CID174895076
Molecular FormulaC18H28NO4Zn-
Molecular Weight387.82 g/mol
Exact Mass386.13
IUPAC Namedodecanoic acid;nitrobenzene;zinc
SMILESCCCCCCCCCCCC(=O)O.O=[N+]([O-])c1cc[c-]cc1.[Zn]
InChIInChI=1S/C12H24O2.C6H4NO2.Zn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;8-7(9)6-4-2-1-3-5-6;/h2-11H2,1H3,(H,13,14);2-5H;/q;-1;
InChIKeyYDIZCUOQZRVEDC-UHFFFAOYSA-N
XLogP5.38
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.82
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dodecanoic acid;nitrobenzene;zinc 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

hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate
CID 68584643
(4-nitrophenyl)-phenylmethanone;tetradecanoic acid
CID 174904568
nitric acid;octadecanoic acid
CID 87918075
2-methoxy-4-nitrobenzoic acid;undecanoic acid
CID 174440051
(4-nitrophenyl) hexacosanoate
CID 10907416
N-(4-nitrophenyl)hexadecanamide
CID 14087849
octadecanoic acid;hydrate
CID 86588300
octadecane;octadecanoic acid;zinc
CID 175089240
bis(decanoic acid);zinc
CID 118855949
N-methyl-N-(4-nitrophenyl)octanamide
CID 71368131
azane;2,3-dibutylbutanedioic acid;ethane-1,2-diol;4-nitrophenol;nonanedioic acid
CID 174475068
6-(4-nitroanilino)hexanoic acid
CID 15992782

Frequently Asked Questions

What is the IUPAC name of dodecanoic acid;nitrobenzene;zinc?
The IUPAC name of dodecanoic acid;nitrobenzene;zinc (CID 174895076) is dodecanoic acid;nitrobenzene;zinc.
What is the SMILES notation for dodecanoic acid;nitrobenzene;zinc?
The canonical SMILES for dodecanoic acid;nitrobenzene;zinc is CCCCCCCCCCCC(=O)O.O=[N+]([O-])c1cc[c-]cc1.[Zn].
What is the InChIKey of dodecanoic acid;nitrobenzene;zinc?
The InChIKey is YDIZCUOQZRVEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C6H4NO2.Zn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;8-7(9)6-4-2-1-3-5-6;/h2-11H2,1H3,(H,13,14);2-5H;/q;-1;.
What are the key properties of dodecanoic acid;nitrobenzene;zinc?
dodecanoic acid;nitrobenzene;zinc has a molecular weight of 387.82 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoic acid;nitrobenzene;zinc is sourced from PubChem (CID 174895076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).