2-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-octadecanoylpyrrol-2-yl]acetic acid

C34H53NO3 — CID 10530069

IUPAC2-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-octadecanoylpyrrol-2-yl]acetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(Cc2ccc(C)cc2)c1C
InChIInChI=1S/C34H53NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(36)34-28(3)31(25-33(37)38)35(29(34)4)26-30-23-21-27(2)22-24-30/h21-24H,5-20,25-26H2,1-4H3,(H,37,38)
InChIKeyBLEWIBIOUWFJFC-UHFFFAOYSA-N
MW523.80 g/mol
LogP9.53
Rot. Bonds21

About 2-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-octadecanoylpyrrol-2-yl]acetic acid

2-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-octadecanoylpyrrol-2-yl]acetic acid (PubChem CID 10530069) has the molecular formula C34H53NO3 and a molecular weight of 523.80 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-octadecanoylpyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-octadecanoylpyrrol-2-yl]acetic acid
PubChem CID10530069
Molecular FormulaC34H53NO3
Molecular Weight523.80 g/mol
Exact Mass523.40
IUPAC Name2-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-octadecanoylpyrrol-2-yl]acetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(Cc2ccc(C)cc2)c1C
InChIInChI=1S/C34H53NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(36)34-28(3)31(25-33(37)38)35(29(34)4)26-30-23-21-27(2)22-24-30/h21-24H,5-20,25-26H2,1-4H3,(H,37,38)
InChIKeyBLEWIBIOUWFJFC-UHFFFAOYSA-N
XLogP9.53
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.80
LogP ≤ 59.53
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-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-octadecanoylpyrrol-2-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-octadecanoylpyrrol-2-yl]acetic acid (CID 10530069) is 2-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-octadecanoylpyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-octadecanoylpyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-octadecanoylpyrrol-2-yl]acetic acid is CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(Cc2ccc(C)cc2)c1C.
What is the InChIKey of 2-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-octadecanoylpyrrol-2-yl]acetic acid?
The InChIKey is BLEWIBIOUWFJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(36)34-28(3)31(25-33(37)38)35(29(34)4)26-30-23-21-27(2)22-24-30/h21-24H,5-20,25-26H2,1-4H3,(H,37,38).
What are the key properties of 2-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-octadecanoylpyrrol-2-yl]acetic acid?
2-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-octadecanoylpyrrol-2-yl]acetic acid has a molecular weight of 523.80 g/mol, XLogP of 9.53, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-octadecanoylpyrrol-2-yl]acetic acid is sourced from PubChem (CID 10530069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).