2-(3-benzyl-1,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid

C33H51NO3 — CID 10577616

IUPAC2-(3-benzyl-1,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(Cc2ccccc2)c(CC(=O)O)n(C)c1C
InChIInChI=1S/C33H51NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31(35)33-27(2)34(3)30(26-32(36)37)29(33)25-28-22-19-18-20-23-28/h18-20,22-23H,4-17,21,24-26H2,1-3H3,(H,36,37)
InChIKeyQLSVUYIUHUBFLZ-UHFFFAOYSA-N
MW509.78 g/mol
LogP9.00
Rot. Bonds21

About 2-(3-benzyl-1,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid

2-(3-benzyl-1,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid (PubChem CID 10577616) has the molecular formula C33H51NO3 and a molecular weight of 509.78 g/mol. Its IUPAC name is 2-(3-benzyl-1,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-benzyl-1,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid
PubChem CID10577616
Molecular FormulaC33H51NO3
Molecular Weight509.78 g/mol
Exact Mass509.39
IUPAC Name2-(3-benzyl-1,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(Cc2ccccc2)c(CC(=O)O)n(C)c1C
InChIInChI=1S/C33H51NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31(35)33-27(2)34(3)30(26-32(36)37)29(33)25-28-22-19-18-20-23-28/h18-20,22-23H,4-17,21,24-26H2,1-3H3,(H,36,37)
InChIKeyQLSVUYIUHUBFLZ-UHFFFAOYSA-N
XLogP9.00
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.78
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-1,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid?
The IUPAC name of 2-(3-benzyl-1,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid (CID 10577616) is 2-(3-benzyl-1,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid.
What is the SMILES notation for 2-(3-benzyl-1,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid?
The canonical SMILES for 2-(3-benzyl-1,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid is CCCCCCCCCCCCCCCCCC(=O)c1c(Cc2ccccc2)c(CC(=O)O)n(C)c1C.
What is the InChIKey of 2-(3-benzyl-1,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid?
The InChIKey is QLSVUYIUHUBFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31(35)33-27(2)34(3)30(26-32(36)37)29(33)25-28-22-19-18-20-23-28/h18-20,22-23H,4-17,21,24-26H2,1-3H3,(H,36,37).
What are the key properties of 2-(3-benzyl-1,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid?
2-(3-benzyl-1,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid has a molecular weight of 509.78 g/mol, XLogP of 9.00, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-1,5-dimethyl-4-octadecanoylpyrrol-2-yl)acetic acid is sourced from PubChem (CID 10577616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).