2,2-di(docosyl)nonanedioic acid

C53H104O4 — CID 88541334

IUPAC2,2-di(docosyl)nonanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C53H104O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44-48-53(52(56)57,50-46-42-39-43-47-51(54)55)49-45-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-50H2,1-2H3,(H,54,55)(H,56,57)
InChIKeyQTJBDBYWXMCXCL-UHFFFAOYSA-N
MW805.41 g/mol
LogP18.91
Rot. Bonds50

About 2,2-di(docosyl)nonanedioic acid

2,2-di(docosyl)nonanedioic acid (PubChem CID 88541334) has the molecular formula C53H104O4 and a molecular weight of 805.41 g/mol. Its IUPAC name is 2,2-di(docosyl)nonanedioic acid.

Molecular Properties

Compound Name2,2-di(docosyl)nonanedioic acid
PubChem CID88541334
Molecular FormulaC53H104O4
Molecular Weight805.41 g/mol
Exact Mass804.79
IUPAC Name2,2-di(docosyl)nonanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C53H104O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44-48-53(52(56)57,50-46-42-39-43-47-51(54)55)49-45-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-50H2,1-2H3,(H,54,55)(H,56,57)
InChIKeyQTJBDBYWXMCXCL-UHFFFAOYSA-N
XLogP18.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds50
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.41
LogP ≤ 518.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-di(docosyl)nonanedioic 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

2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
2,2-didecylheptanedioic acid
CID 123371306
2,2-dipentylhexanedioic acid
CID 87342784
2,2-di(docosyl)pentanedioic acid
CID 88540847
2,2-di(undecyl)pentanedioic acid
CID 88541236
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid
CID 175984062
2,2-dibutyloctanoic acid;neodymium
CID 174758367
2-hexyl-2-propylnonanoic acid
CID 25095857

Frequently Asked Questions

What is the IUPAC name of 2,2-di(docosyl)nonanedioic acid?
The IUPAC name of 2,2-di(docosyl)nonanedioic acid (CID 88541334) is 2,2-di(docosyl)nonanedioic acid.
What is the SMILES notation for 2,2-di(docosyl)nonanedioic acid?
The canonical SMILES for 2,2-di(docosyl)nonanedioic acid is CCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(CCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2,2-di(docosyl)nonanedioic acid?
The InChIKey is QTJBDBYWXMCXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H104O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44-48-53(52(56)57,50-46-42-39-43-47-51(54)55)49-45-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-50H2,1-2H3,(H,54,55)(H,56,57).
What are the key properties of 2,2-di(docosyl)nonanedioic acid?
2,2-di(docosyl)nonanedioic acid has a molecular weight of 805.41 g/mol, XLogP of 18.91, 50 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(docosyl)nonanedioic acid is sourced from PubChem (CID 88541334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).