azane;16-methylheptadecanoic acid

C18H39NO2 — CID 161380406

IUPACazane;16-methylheptadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.N
InChIInChI=1S/C18H36O2.H3N/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;/h17H,3-16H2,1-2H3,(H,19,20);1H3
InChIKeyVRQJZPICRKOLGS-UHFFFAOYSA-N
MW301.52 g/mol
LogP6.35
Rot. Bonds15

About azane;16-methylheptadecanoic acid

azane;16-methylheptadecanoic acid (PubChem CID 161380406) has the molecular formula C18H39NO2 and a molecular weight of 301.52 g/mol. Its IUPAC name is azane;16-methylheptadecanoic acid.

Molecular Properties

Compound Nameazane;16-methylheptadecanoic acid
PubChem CID161380406
Molecular FormulaC18H39NO2
Molecular Weight301.52 g/mol
Exact Mass301.30
IUPAC Nameazane;16-methylheptadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.N
InChIInChI=1S/C18H36O2.H3N/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;/h17H,3-16H2,1-2H3,(H,19,20);1H3
InChIKeyVRQJZPICRKOLGS-UHFFFAOYSA-N
XLogP6.35
TPSA72.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze azane;16-methylheptadecanoic 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

16-methylheptadecanoic acid
CID 87200881
8-methylnonanoic acid;zinc
CID 175431403
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
λ2-plumbane;6-methylheptanoic acid
CID 175289081
6-methylheptanoic acid;vanadium
CID 174623955
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
12,17-dimethyloctadecanoic acid
CID 123475021
methoxymethane;16-methylheptadecanoic acid
CID 175921970
sodium;hydride;6-methylheptanoic acid
CID 174475906
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206

Frequently Asked Questions

What is the IUPAC name of azane;16-methylheptadecanoic acid?
The IUPAC name of azane;16-methylheptadecanoic acid (CID 161380406) is azane;16-methylheptadecanoic acid.
What is the SMILES notation for azane;16-methylheptadecanoic acid?
The canonical SMILES for azane;16-methylheptadecanoic acid is CC(C)CCCCCCCCCCCCCCC(=O)O.N.
What is the InChIKey of azane;16-methylheptadecanoic acid?
The InChIKey is VRQJZPICRKOLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.H3N/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;/h17H,3-16H2,1-2H3,(H,19,20);1H3.
What are the key properties of azane;16-methylheptadecanoic acid?
azane;16-methylheptadecanoic acid has a molecular weight of 301.52 g/mol, XLogP of 6.35, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;16-methylheptadecanoic acid is sourced from PubChem (CID 161380406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).