octadecakis(decanoic acid);bis(tridecyl decanoate)

C226H452O40 — CID 174050313

IUPACoctadecakis(decanoic acid);bis(tridecyl decanoate)
SMILESCCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCCCCCOC(=O)CCCCCCCCC.CCCCCCCCCCCCCOC(=O)CCCCCCCCC
InChIInChI=1S/2C23H46O2.18C10H20O2/c2*1-3-5-7-9-11-12-13-14-16-18-20-22-25-23(24)21-19-17-15-10-8-6-4-2;18*1-2-3-4-5-6-7-8-9-10(11)12/h2*3-22H2,1-2H3;18*2-9H2,1H3,(H,11,12)
InChIKeyJPPMMBXKQJISSX-UHFFFAOYSA-N
MW3810.06 g/mol
LogP73.77
Rot. Bonds184

About octadecakis(decanoic acid);bis(tridecyl decanoate)

octadecakis(decanoic acid);bis(tridecyl decanoate) (PubChem CID 174050313) has the molecular formula C226H452O40 and a molecular weight of 3810.06 g/mol. Its IUPAC name is octadecakis(decanoic acid);bis(tridecyl decanoate).

Molecular Properties

Compound Nameoctadecakis(decanoic acid);bis(tridecyl decanoate)
PubChem CID174050313
Molecular FormulaC226H452O40
Molecular Weight3810.06 g/mol
Exact Mass3807.33
IUPAC Nameoctadecakis(decanoic acid);bis(tridecyl decanoate)
SMILESCCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCCCCCOC(=O)CCCCCCCCC.CCCCCCCCCCCCCOC(=O)CCCCCCCCC
InChIInChI=1S/2C23H46O2.18C10H20O2/c2*1-3-5-7-9-11-12-13-14-16-18-20-22-25-23(24)21-19-17-15-10-8-6-4-2;18*1-2-3-4-5-6-7-8-9-10(11)12/h2*3-22H2,1-2H3;18*2-9H2,1H3,(H,11,12)
InChIKeyJPPMMBXKQJISSX-UHFFFAOYSA-N
XLogP73.77
TPSA724.00 Ų
H-Bond Donors18
H-Bond Acceptors22
Rotatable Bonds184
Heavy Atoms266
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003810.06
LogP ≤ 573.77
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze octadecakis(decanoic acid);bis(tridecyl decanoate) 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

17-tetradecanoyloxyheptadecanoic acid
CID 170564356
12-hexadecoxy-12-oxododecanoic acid
CID 174602143
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
CID 175973785
9-dodecanoyloxynonanoic acid
CID 57012340
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
6-octacosoxy-6-oxohexanoic acid
CID 154142951
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
hexadecanoic acid;hexyl decanoate
CID 138523750
14-decoxy-14-oxotetradecanoic acid
CID 87963491
dodecanoic acid;octyl tetradecanoate
CID 175586001

Frequently Asked Questions

What is the IUPAC name of octadecakis(decanoic acid);bis(tridecyl decanoate)?
The IUPAC name of octadecakis(decanoic acid);bis(tridecyl decanoate) (CID 174050313) is octadecakis(decanoic acid);bis(tridecyl decanoate).
What is the SMILES notation for octadecakis(decanoic acid);bis(tridecyl decanoate)?
The canonical SMILES for octadecakis(decanoic acid);bis(tridecyl decanoate) is CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCCCCCOC(=O)CCCCCCCCC.CCCCCCCCCCCCCOC(=O)CCCCCCCCC.
What is the InChIKey of octadecakis(decanoic acid);bis(tridecyl decanoate)?
The InChIKey is JPPMMBXKQJISSX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H46O2.18C10H20O2/c2*1-3-5-7-9-11-12-13-14-16-18-20-22-25-23(24)21-19-17-15-10-8-6-4-2;18*1-2-3-4-5-6-7-8-9-10(11)12/h2*3-22H2,1-2H3;18*2-9H2,1H3,(H,11,12).
What are the key properties of octadecakis(decanoic acid);bis(tridecyl decanoate)?
octadecakis(decanoic acid);bis(tridecyl decanoate) has a molecular weight of 3810.06 g/mol, XLogP of 73.77, 184 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for octadecakis(decanoic acid);bis(tridecyl decanoate) is sourced from PubChem (CID 174050313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).