nitroso 2-octyltetradecanoate

C22H43NO3 — CID 174324737

IUPACnitroso 2-octyltetradecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCC)C(=O)ON=O
InChIInChI=1S/C22H43NO3/c1-3-5-7-9-11-12-13-14-16-18-20-21(22(24)26-23-25)19-17-15-10-8-6-4-2/h21H,3-20H2,1-2H3
InChIKeyIMQLOAHDTWHCCL-UHFFFAOYSA-N
MW369.59 g/mol
LogP7.89
Rot. Bonds20

About nitroso 2-octyltetradecanoate

nitroso 2-octyltetradecanoate (PubChem CID 174324737) has the molecular formula C22H43NO3 and a molecular weight of 369.59 g/mol. Its IUPAC name is nitroso 2-octyltetradecanoate.

Molecular Properties

Compound Namenitroso 2-octyltetradecanoate
PubChem CID174324737
Molecular FormulaC22H43NO3
Molecular Weight369.59 g/mol
Exact Mass369.32
IUPAC Namenitroso 2-octyltetradecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCC)C(=O)ON=O
InChIInChI=1S/C22H43NO3/c1-3-5-7-9-11-12-13-14-16-18-20-21(22(24)26-23-25)19-17-15-10-8-6-4-2/h21H,3-20H2,1-2H3
InChIKeyIMQLOAHDTWHCCL-UHFFFAOYSA-N
XLogP7.89
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze nitroso 2-octyltetradecanoate 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

nitroso 2-methyldecanoate
CID 174579613
nitroso 2-hydroxydecanoate
CID 175298804
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
methyl 2-undecyltridecanoate
CID 176610383
2-hexyloctanamide
CID 87302701
2-dodecylnonadecanamide
CID 175503182
2-octyldecanamide
CID 19104479
decyl 2-hexyltetradecanoate
CID 57466026
decyl 2-hexylpentadecanoate
CID 175318740
decyl 2-octyltetradecanoate
CID 87368194
undecyl 2-heptyltridecanoate
CID 174740301

Frequently Asked Questions

What is the IUPAC name of nitroso 2-octyltetradecanoate?
The IUPAC name of nitroso 2-octyltetradecanoate (CID 174324737) is nitroso 2-octyltetradecanoate.
What is the SMILES notation for nitroso 2-octyltetradecanoate?
The canonical SMILES for nitroso 2-octyltetradecanoate is CCCCCCCCCCCCC(CCCCCCCC)C(=O)ON=O.
What is the InChIKey of nitroso 2-octyltetradecanoate?
The InChIKey is IMQLOAHDTWHCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO3/c1-3-5-7-9-11-12-13-14-16-18-20-21(22(24)26-23-25)19-17-15-10-8-6-4-2/h21H,3-20H2,1-2H3.
What are the key properties of nitroso 2-octyltetradecanoate?
nitroso 2-octyltetradecanoate has a molecular weight of 369.59 g/mol, XLogP of 7.89, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso 2-octyltetradecanoate is sourced from PubChem (CID 174324737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).