azane;2-octylbenzoic acid

C15H25NO2 — CID 70171834

IUPACazane;2-octylbenzoic acid
SMILESCCCCCCCCc1ccccc1C(=O)O.N
InChIInChI=1S/C15H22O2.H3N/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15(16)17;/h8-9,11-12H,2-7,10H2,1H3,(H,16,17);1H3
InChIKeyZOSBVSSUYLNJAF-UHFFFAOYSA-N
MW251.37 g/mol
LogP4.45
Rot. Bonds8

About azane;2-octylbenzoic acid

azane;2-octylbenzoic acid (PubChem CID 70171834) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is azane;2-octylbenzoic acid.

Molecular Properties

Compound Nameazane;2-octylbenzoic acid
PubChem CID70171834
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Nameazane;2-octylbenzoic acid
SMILESCCCCCCCCc1ccccc1C(=O)O.N
InChIInChI=1S/C15H22O2.H3N/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15(16)17;/h8-9,11-12H,2-7,10H2,1H3,(H,16,17);1H3
InChIKeyZOSBVSSUYLNJAF-UHFFFAOYSA-N
XLogP4.45
TPSA72.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze azane;2-octylbenzoic 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

CID 159889030
CID 159889030
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
azane;2-butylbenzoic acid
CID 174819524
fluorobenzene;2-pentylbenzoic acid
CID 174772828
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
3-tetradecylphthalic acid
CID 22912670
3-dodecylphthalic acid
CID 19855185
phenyl-(2-tridecylphenyl)methanone
CID 159151783
3-heptyl-2-hydroxybenzoic acid
CID 67845198
2-amino-3-decylbenzoic acid
CID 118902812
decane;phthalic acid
CID 158763790

Frequently Asked Questions

What is the IUPAC name of azane;2-octylbenzoic acid?
The IUPAC name of azane;2-octylbenzoic acid (CID 70171834) is azane;2-octylbenzoic acid.
What is the SMILES notation for azane;2-octylbenzoic acid?
The canonical SMILES for azane;2-octylbenzoic acid is CCCCCCCCc1ccccc1C(=O)O.N.
What is the InChIKey of azane;2-octylbenzoic acid?
The InChIKey is ZOSBVSSUYLNJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.H3N/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15(16)17;/h8-9,11-12H,2-7,10H2,1H3,(H,16,17);1H3.
What are the key properties of azane;2-octylbenzoic acid?
azane;2-octylbenzoic acid has a molecular weight of 251.37 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-octylbenzoic acid is sourced from PubChem (CID 70171834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).