2,2-di(docosyl)pentanedioic acid

C49H96O4 — CID 88540847

IUPAC2,2-di(docosyl)pentanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(CCC(=O)O)C(=O)O
InChIInChI=1S/C49H96O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-44-49(48(52)53,46-43-47(50)51)45-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3,(H,50,51)(H,52,53)
InChIKeyNMMRUIVYGXYZMS-UHFFFAOYSA-N
MW749.30 g/mol
LogP17.35
Rot. Bonds46

About 2,2-di(docosyl)pentanedioic acid

2,2-di(docosyl)pentanedioic acid (PubChem CID 88540847) has the molecular formula C49H96O4 and a molecular weight of 749.30 g/mol. Its IUPAC name is 2,2-di(docosyl)pentanedioic acid.

Molecular Properties

Compound Name2,2-di(docosyl)pentanedioic acid
PubChem CID88540847
Molecular FormulaC49H96O4
Molecular Weight749.30 g/mol
Exact Mass748.73
IUPAC Name2,2-di(docosyl)pentanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(CCC(=O)O)C(=O)O
InChIInChI=1S/C49H96O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-44-49(48(52)53,46-43-47(50)51)45-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3,(H,50,51)(H,52,53)
InChIKeyNMMRUIVYGXYZMS-UHFFFAOYSA-N
XLogP17.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds46
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.30
LogP ≤ 517.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-di(undecyl)pentanedioic acid
CID 88541236
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
2,2-didecylheptanedioic acid
CID 123371306
2,2-di(docosyl)nonanedioic acid
CID 88541334
2,2-dipentylhexanedioic acid
CID 87342784
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
4-acetyl-4-heptylheptanedioic acid
CID 12659744
2-hexyl-2-propylnonanoic acid
CID 25095857
2,2-dibutyloctanoic acid;neodymium
CID 174758367

Frequently Asked Questions

What is the IUPAC name of 2,2-di(docosyl)pentanedioic acid?
The IUPAC name of 2,2-di(docosyl)pentanedioic acid (CID 88540847) is 2,2-di(docosyl)pentanedioic acid.
What is the SMILES notation for 2,2-di(docosyl)pentanedioic acid?
The canonical SMILES for 2,2-di(docosyl)pentanedioic acid is CCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(CCC(=O)O)C(=O)O.
What is the InChIKey of 2,2-di(docosyl)pentanedioic acid?
The InChIKey is NMMRUIVYGXYZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-44-49(48(52)53,46-43-47(50)51)45-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3,(H,50,51)(H,52,53).
What are the key properties of 2,2-di(docosyl)pentanedioic acid?
2,2-di(docosyl)pentanedioic acid has a molecular weight of 749.30 g/mol, XLogP of 17.35, 46 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(docosyl)pentanedioic acid is sourced from PubChem (CID 88540847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).