dodecanoic acid;nitroxyl

C12H26N2O4 — CID 175410517

IUPACdodecanoic acid;nitroxyl
SMILESCCCCCCCCCCCC(=O)O.N=O.N=O
InChIInChI=1S/C12H24O2.2HNO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-2/h2-11H2,1H3,(H,13,14);2*1H
InChIKeyUSSMXIKHWFQDNX-UHFFFAOYSA-N
MW262.35 g/mol
LogP4.66
Rot. Bonds10

About dodecanoic acid;nitroxyl

dodecanoic acid;nitroxyl (PubChem CID 175410517) has the molecular formula C12H26N2O4 and a molecular weight of 262.35 g/mol. Its IUPAC name is dodecanoic acid;nitroxyl.

Molecular Properties

Compound Namedodecanoic acid;nitroxyl
PubChem CID175410517
Molecular FormulaC12H26N2O4
Molecular Weight262.35 g/mol
Exact Mass262.19
IUPAC Namedodecanoic acid;nitroxyl
SMILESCCCCCCCCCCCC(=O)O.N=O.N=O
InChIInChI=1S/C12H24O2.2HNO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-2/h2-11H2,1H3,(H,13,14);2*1H
InChIKeyUSSMXIKHWFQDNX-UHFFFAOYSA-N
XLogP4.66
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dodecanoic acid;nitroxyl 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

bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of dodecanoic acid;nitroxyl?
The IUPAC name of dodecanoic acid;nitroxyl (CID 175410517) is dodecanoic acid;nitroxyl.
What is the SMILES notation for dodecanoic acid;nitroxyl?
The canonical SMILES for dodecanoic acid;nitroxyl is CCCCCCCCCCCC(=O)O.N=O.N=O.
What is the InChIKey of dodecanoic acid;nitroxyl?
The InChIKey is USSMXIKHWFQDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.2HNO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-2/h2-11H2,1H3,(H,13,14);2*1H.
What are the key properties of dodecanoic acid;nitroxyl?
dodecanoic acid;nitroxyl has a molecular weight of 262.35 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoic acid;nitroxyl is sourced from PubChem (CID 175410517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).