8-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]octanoic acid

C28H47NO5 — CID 10576605

IUPAC8-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]octanoic acid
SMILESCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CCCCCCCC(=O)O)c1C
InChIInChI=1S/C28H47NO5/c1-4-5-6-7-8-9-10-12-15-18-25(30)28-22(2)24(21-27(33)34)29(23(28)3)20-17-14-11-13-16-19-26(31)32/h4-21H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyPXHREFAWUCTWKA-UHFFFAOYSA-N
MW477.69 g/mol
LogP7.26
Rot. Bonds21

About 8-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]octanoic acid

8-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]octanoic acid (PubChem CID 10576605) has the molecular formula C28H47NO5 and a molecular weight of 477.69 g/mol. Its IUPAC name is 8-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]octanoic acid.

Molecular Properties

Compound Name8-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]octanoic acid
PubChem CID10576605
Molecular FormulaC28H47NO5
Molecular Weight477.69 g/mol
Exact Mass477.35
IUPAC Name8-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]octanoic acid
SMILESCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CCCCCCCC(=O)O)c1C
InChIInChI=1S/C28H47NO5/c1-4-5-6-7-8-9-10-12-15-18-25(30)28-22(2)24(21-27(33)34)29(23(28)3)20-17-14-11-13-16-19-26(31)32/h4-21H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyPXHREFAWUCTWKA-UHFFFAOYSA-N
XLogP7.26
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 8-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]octanoic acid?
The IUPAC name of 8-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]octanoic acid (CID 10576605) is 8-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]octanoic acid.
What is the SMILES notation for 8-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]octanoic acid?
The canonical SMILES for 8-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]octanoic acid is CCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CCCCCCCC(=O)O)c1C.
What is the InChIKey of 8-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]octanoic acid?
The InChIKey is PXHREFAWUCTWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO5/c1-4-5-6-7-8-9-10-12-15-18-25(30)28-22(2)24(21-27(33)34)29(23(28)3)20-17-14-11-13-16-19-26(31)32/h4-21H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 8-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]octanoic acid?
8-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]octanoic acid has a molecular weight of 477.69 g/mol, XLogP of 7.26, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(carboxymethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]octanoic acid is sourced from PubChem (CID 10576605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).