7-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]heptanoic acid

C28H47NO5 — CID 10576604

IUPAC7-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]heptanoic acid
SMILESCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(CCCCCCC(=O)O)c1C
InChIInChI=1S/C28H47NO5/c1-4-5-6-7-8-9-10-11-14-17-25(30)28-22(2)24(19-20-27(33)34)29(23(28)3)21-16-13-12-15-18-26(31)32/h4-21H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyYIOHEHTVUQDBRJ-UHFFFAOYSA-N
MW477.69 g/mol
LogP7.26
Rot. Bonds21

About 7-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]heptanoic acid

7-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]heptanoic acid (PubChem CID 10576604) has the molecular formula C28H47NO5 and a molecular weight of 477.69 g/mol. Its IUPAC name is 7-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]heptanoic acid
PubChem CID10576604
Molecular FormulaC28H47NO5
Molecular Weight477.69 g/mol
Exact Mass477.35
IUPAC Name7-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]heptanoic acid
SMILESCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(CCCCCCC(=O)O)c1C
InChIInChI=1S/C28H47NO5/c1-4-5-6-7-8-9-10-11-14-17-25(30)28-22(2)24(19-20-27(33)34)29(23(28)3)21-16-13-12-15-18-26(31)32/h4-21H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyYIOHEHTVUQDBRJ-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 7-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]heptanoic acid?
The IUPAC name of 7-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]heptanoic acid (CID 10576604) is 7-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]heptanoic acid is CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(CCCCCCC(=O)O)c1C.
What is the InChIKey of 7-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]heptanoic acid?
The InChIKey is YIOHEHTVUQDBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO5/c1-4-5-6-7-8-9-10-11-14-17-25(30)28-22(2)24(19-20-27(33)34)29(23(28)3)21-16-13-12-15-18-26(31)32/h4-21H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 7-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]heptanoic acid?
7-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]heptanoic 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 7-[2-(2-carboxyethyl)-4-dodecanoyl-3,5-dimethylpyrrol-1-yl]heptanoic acid is sourced from PubChem (CID 10576604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).