2-(3,4-dioctadecylpyrrol-1-yl)acetic acid

C42H79NO2 — CID 71338781

IUPAC2-(3,4-dioctadecylpyrrol-1-yl)acetic acid
SMILESCCCCCCCCCCCCCCCCCCc1cn(CC(=O)O)cc1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-37-43(39-42(44)45)38-41(40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36,39H2,1-2H3,(H,44,45)
InChIKeyFMCOGBYSYQPARF-UHFFFAOYSA-N
MW630.10 g/mol
LogP14.18
Rot. Bonds36

About 2-(3,4-dioctadecylpyrrol-1-yl)acetic acid

2-(3,4-dioctadecylpyrrol-1-yl)acetic acid (PubChem CID 71338781) has the molecular formula C42H79NO2 and a molecular weight of 630.10 g/mol. Its IUPAC name is 2-(3,4-dioctadecylpyrrol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,4-dioctadecylpyrrol-1-yl)acetic acid
PubChem CID71338781
Molecular FormulaC42H79NO2
Molecular Weight630.10 g/mol
Exact Mass629.61
IUPAC Name2-(3,4-dioctadecylpyrrol-1-yl)acetic acid
SMILESCCCCCCCCCCCCCCCCCCc1cn(CC(=O)O)cc1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-37-43(39-42(44)45)38-41(40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36,39H2,1-2H3,(H,44,45)
InChIKeyFMCOGBYSYQPARF-UHFFFAOYSA-N
XLogP14.18
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.10
LogP ≤ 514.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dioctadecylpyrrol-1-yl)acetic acid?
The IUPAC name of 2-(3,4-dioctadecylpyrrol-1-yl)acetic acid (CID 71338781) is 2-(3,4-dioctadecylpyrrol-1-yl)acetic acid.
What is the SMILES notation for 2-(3,4-dioctadecylpyrrol-1-yl)acetic acid?
The canonical SMILES for 2-(3,4-dioctadecylpyrrol-1-yl)acetic acid is CCCCCCCCCCCCCCCCCCc1cn(CC(=O)O)cc1CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-(3,4-dioctadecylpyrrol-1-yl)acetic acid?
The InChIKey is FMCOGBYSYQPARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-37-43(39-42(44)45)38-41(40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36,39H2,1-2H3,(H,44,45).
What are the key properties of 2-(3,4-dioctadecylpyrrol-1-yl)acetic acid?
2-(3,4-dioctadecylpyrrol-1-yl)acetic acid has a molecular weight of 630.10 g/mol, XLogP of 14.18, 36 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dioctadecylpyrrol-1-yl)acetic acid is sourced from PubChem (CID 71338781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).