2,3-di(icosyl)butanedioic acid

C44H86O4 — CID 140519407

IUPAC2,3-di(icosyl)butanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C44H86O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(43(45)46)42(44(47)48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyJRMJJOWDZCBCKN-UHFFFAOYSA-N
MW679.17 g/mol
LogP15.25
Rot. Bonds41

About 2,3-di(icosyl)butanedioic acid

2,3-di(icosyl)butanedioic acid (PubChem CID 140519407) has the molecular formula C44H86O4 and a molecular weight of 679.17 g/mol. Its IUPAC name is 2,3-di(icosyl)butanedioic acid.

Molecular Properties

Compound Name2,3-di(icosyl)butanedioic acid
PubChem CID140519407
Molecular FormulaC44H86O4
Molecular Weight679.17 g/mol
Exact Mass678.65
IUPAC Name2,3-di(icosyl)butanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C44H86O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(43(45)46)42(44(47)48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyJRMJJOWDZCBCKN-UHFFFAOYSA-N
XLogP15.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds41
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.17
LogP ≤ 515.25
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-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
2-decyl-3-hexyldodecanoic acid
CID 23064818
2-icosan-9-ylhexadecanoic acid
CID 87113563
2-octadecan-9-ylhexadecanoic acid
CID 87963385
2-octadecan-7-ylhexadecanoic acid
CID 57023250
3-hexadecyl-2-tetradecylicosanoic acid
CID 87374965
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
2-methyl-3-octadecylbutanedioic acid
CID 21183584
3-hydroxy-2-octyldodecanoic acid
CID 86181750
2-butan-2-ylpentadecanoic acid
CID 87442316

Frequently Asked Questions

What is the IUPAC name of 2,3-di(icosyl)butanedioic acid?
The IUPAC name of 2,3-di(icosyl)butanedioic acid (CID 140519407) is 2,3-di(icosyl)butanedioic acid.
What is the SMILES notation for 2,3-di(icosyl)butanedioic acid?
The canonical SMILES for 2,3-di(icosyl)butanedioic acid is CCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2,3-di(icosyl)butanedioic acid?
The InChIKey is JRMJJOWDZCBCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(43(45)46)42(44(47)48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40H2,1-2H3,(H,45,46)(H,47,48).
What are the key properties of 2,3-di(icosyl)butanedioic acid?
2,3-di(icosyl)butanedioic acid has a molecular weight of 679.17 g/mol, XLogP of 15.25, 41 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(icosyl)butanedioic acid is sourced from PubChem (CID 140519407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).