docosanoic acid;tetradecane

C36H74O2 — CID 157248197

IUPACdocosanoic acid;tetradecane
SMILESCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H44O2.C14H30/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-3-5-7-9-11-13-14-12-10-8-6-4-2/h2-21H2,1H3,(H,23,24);3-14H2,1-2H3
InChIKeyAWAMITNKYRVNIA-UHFFFAOYSA-N
MW538.99 g/mol
LogP13.60
Rot. Bonds31

About docosanoic acid;tetradecane

docosanoic acid;tetradecane (PubChem CID 157248197) has the molecular formula C36H74O2 and a molecular weight of 538.99 g/mol. Its IUPAC name is docosanoic acid;tetradecane.

Molecular Properties

Compound Namedocosanoic acid;tetradecane
PubChem CID157248197
Molecular FormulaC36H74O2
Molecular Weight538.99 g/mol
Exact Mass538.57
IUPAC Namedocosanoic acid;tetradecane
SMILESCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H44O2.C14H30/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-3-5-7-9-11-13-14-12-10-8-6-4-2/h2-21H2,1H3,(H,23,24);3-14H2,1-2H3
InChIKeyAWAMITNKYRVNIA-UHFFFAOYSA-N
XLogP13.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.99
LogP ≤ 513.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze docosanoic acid;tetradecane 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 docosanoic acid;tetradecane?
The IUPAC name of docosanoic acid;tetradecane (CID 157248197) is docosanoic acid;tetradecane.
What is the SMILES notation for docosanoic acid;tetradecane?
The canonical SMILES for docosanoic acid;tetradecane is CCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of docosanoic acid;tetradecane?
The InChIKey is AWAMITNKYRVNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.C14H30/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-3-5-7-9-11-13-14-12-10-8-6-4-2/h2-21H2,1H3,(H,23,24);3-14H2,1-2H3.
What are the key properties of docosanoic acid;tetradecane?
docosanoic acid;tetradecane has a molecular weight of 538.99 g/mol, XLogP of 13.60, 31 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for docosanoic acid;tetradecane is sourced from PubChem (CID 157248197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).