tris(cyclododecanol);hexadecanoic acid

C52H104O5 — CID 175985554

IUPACtris(cyclododecanol);hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.OC1CCCCCCCCCCC1.OC1CCCCCCCCCCC1.OC1CCCCCCCCCCC1
InChIInChI=1S/C16H32O2.3C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;3*13-12-10-8-6-4-2-1-3-5-7-9-11-12/h2-15H2,1H3,(H,17,18);3*12-13H,1-11H2
InChIKeyCBGSEOFFUALLTE-UHFFFAOYSA-N
MW809.40 g/mol
LogP16.51
Rot. Bonds14

About tris(cyclododecanol);hexadecanoic acid

tris(cyclododecanol);hexadecanoic acid (PubChem CID 175985554) has the molecular formula C52H104O5 and a molecular weight of 809.40 g/mol. Its IUPAC name is tris(cyclododecanol);hexadecanoic acid.

Molecular Properties

Compound Nametris(cyclododecanol);hexadecanoic acid
PubChem CID175985554
Molecular FormulaC52H104O5
Molecular Weight809.40 g/mol
Exact Mass808.79
IUPAC Nametris(cyclododecanol);hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.OC1CCCCCCCCCCC1.OC1CCCCCCCCCCC1.OC1CCCCCCCCCCC1
InChIInChI=1S/C16H32O2.3C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;3*13-12-10-8-6-4-2-1-3-5-7-9-11-12/h2-15H2,1H3,(H,17,18);3*12-13H,1-11H2
InChIKeyCBGSEOFFUALLTE-UHFFFAOYSA-N
XLogP16.51
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.40
LogP ≤ 516.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tris(cyclododecanol);hexadecanoic 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

azane;cyclohexylcyclohexane;dodecanoic acid
CID 173305260
decanoic acid;propanoic acid
CID 87792095
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 tris(cyclododecanol);hexadecanoic acid?
The IUPAC name of tris(cyclododecanol);hexadecanoic acid (CID 175985554) is tris(cyclododecanol);hexadecanoic acid.
What is the SMILES notation for tris(cyclododecanol);hexadecanoic acid?
The canonical SMILES for tris(cyclododecanol);hexadecanoic acid is CCCCCCCCCCCCCCCC(=O)O.OC1CCCCCCCCCCC1.OC1CCCCCCCCCCC1.OC1CCCCCCCCCCC1.
What is the InChIKey of tris(cyclododecanol);hexadecanoic acid?
The InChIKey is CBGSEOFFUALLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.3C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;3*13-12-10-8-6-4-2-1-3-5-7-9-11-12/h2-15H2,1H3,(H,17,18);3*12-13H,1-11H2.
What are the key properties of tris(cyclododecanol);hexadecanoic acid?
tris(cyclododecanol);hexadecanoic acid has a molecular weight of 809.40 g/mol, XLogP of 16.51, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cyclododecanol);hexadecanoic acid is sourced from PubChem (CID 175985554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).