2-(2-carboxyicosylsulfanylmethyl)icosanoic acid

C42H82O4S — CID 87970994

IUPAC2-(2-carboxyicosylsulfanylmethyl)icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CSCC(CCCCCCCCCCCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C42H82O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41(43)44)37-47-38-40(42(45)46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3,(H,43,44)(H,45,46)
InChIKeyCKZIUKIQGWUSIP-UHFFFAOYSA-N
MW683.18 g/mol
LogP14.42
Rot. Bonds40

About 2-(2-carboxyicosylsulfanylmethyl)icosanoic acid

2-(2-carboxyicosylsulfanylmethyl)icosanoic acid (PubChem CID 87970994) has the molecular formula C42H82O4S and a molecular weight of 683.18 g/mol. Its IUPAC name is 2-(2-carboxyicosylsulfanylmethyl)icosanoic acid.

Molecular Properties

Compound Name2-(2-carboxyicosylsulfanylmethyl)icosanoic acid
PubChem CID87970994
Molecular FormulaC42H82O4S
Molecular Weight683.18 g/mol
Exact Mass682.59
IUPAC Name2-(2-carboxyicosylsulfanylmethyl)icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CSCC(CCCCCCCCCCCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C42H82O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41(43)44)37-47-38-40(42(45)46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3,(H,43,44)(H,45,46)
InChIKeyCKZIUKIQGWUSIP-UHFFFAOYSA-N
XLogP14.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.18
LogP ≤ 514.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-carboxyicosylsulfanylmethyl)icosanoic 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-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424
2-nonyl-4-tridecylpentanedioic acid
CID 87929882

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyicosylsulfanylmethyl)icosanoic acid?
The IUPAC name of 2-(2-carboxyicosylsulfanylmethyl)icosanoic acid (CID 87970994) is 2-(2-carboxyicosylsulfanylmethyl)icosanoic acid.
What is the SMILES notation for 2-(2-carboxyicosylsulfanylmethyl)icosanoic acid?
The canonical SMILES for 2-(2-carboxyicosylsulfanylmethyl)icosanoic acid is CCCCCCCCCCCCCCCCCCC(CSCC(CCCCCCCCCCCCCCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-carboxyicosylsulfanylmethyl)icosanoic acid?
The InChIKey is CKZIUKIQGWUSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41(43)44)37-47-38-40(42(45)46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3,(H,43,44)(H,45,46).
What are the key properties of 2-(2-carboxyicosylsulfanylmethyl)icosanoic acid?
2-(2-carboxyicosylsulfanylmethyl)icosanoic acid has a molecular weight of 683.18 g/mol, XLogP of 14.42, 40 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyicosylsulfanylmethyl)icosanoic acid is sourced from PubChem (CID 87970994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).