3-(4-dodecanoyl-1,5-dimethyl-3-phenylpyrrol-2-yl)propanoic acid

C27H39NO3 — CID 57328416

IUPAC3-(4-dodecanoyl-1,5-dimethyl-3-phenylpyrrol-2-yl)propanoic acid
SMILESCCCCCCCCCCCC(=O)c1c(-c2ccccc2)c(CCC(=O)O)n(C)c1C
InChIInChI=1S/C27H39NO3/c1-4-5-6-7-8-9-10-11-15-18-24(29)26-21(2)28(3)23(19-20-25(30)31)27(26)22-16-13-12-14-17-22/h12-14,16-17H,4-11,15,18-20H2,1-3H3,(H,30,31)
InChIKeyVMNRIVCOKMFPQZ-UHFFFAOYSA-N
MW425.61 g/mol
LogP7.12
Rot. Bonds15

About 3-(4-dodecanoyl-1,5-dimethyl-3-phenylpyrrol-2-yl)propanoic acid

3-(4-dodecanoyl-1,5-dimethyl-3-phenylpyrrol-2-yl)propanoic acid (PubChem CID 57328416) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is 3-(4-dodecanoyl-1,5-dimethyl-3-phenylpyrrol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-dodecanoyl-1,5-dimethyl-3-phenylpyrrol-2-yl)propanoic acid
PubChem CID57328416
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name3-(4-dodecanoyl-1,5-dimethyl-3-phenylpyrrol-2-yl)propanoic acid
SMILESCCCCCCCCCCCC(=O)c1c(-c2ccccc2)c(CCC(=O)O)n(C)c1C
InChIInChI=1S/C27H39NO3/c1-4-5-6-7-8-9-10-11-15-18-24(29)26-21(2)28(3)23(19-20-25(30)31)27(26)22-16-13-12-14-17-22/h12-14,16-17H,4-11,15,18-20H2,1-3H3,(H,30,31)
InChIKeyVMNRIVCOKMFPQZ-UHFFFAOYSA-N
XLogP7.12
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 57.12
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 3-(4-dodecanoyl-1,5-dimethyl-3-phenylpyrrol-2-yl)propanoic acid?
The IUPAC name of 3-(4-dodecanoyl-1,5-dimethyl-3-phenylpyrrol-2-yl)propanoic acid (CID 57328416) is 3-(4-dodecanoyl-1,5-dimethyl-3-phenylpyrrol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-dodecanoyl-1,5-dimethyl-3-phenylpyrrol-2-yl)propanoic acid?
The canonical SMILES for 3-(4-dodecanoyl-1,5-dimethyl-3-phenylpyrrol-2-yl)propanoic acid is CCCCCCCCCCCC(=O)c1c(-c2ccccc2)c(CCC(=O)O)n(C)c1C.
What is the InChIKey of 3-(4-dodecanoyl-1,5-dimethyl-3-phenylpyrrol-2-yl)propanoic acid?
The InChIKey is VMNRIVCOKMFPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO3/c1-4-5-6-7-8-9-10-11-15-18-24(29)26-21(2)28(3)23(19-20-25(30)31)27(26)22-16-13-12-14-17-22/h12-14,16-17H,4-11,15,18-20H2,1-3H3,(H,30,31).
What are the key properties of 3-(4-dodecanoyl-1,5-dimethyl-3-phenylpyrrol-2-yl)propanoic acid?
3-(4-dodecanoyl-1,5-dimethyl-3-phenylpyrrol-2-yl)propanoic acid has a molecular weight of 425.61 g/mol, XLogP of 7.12, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dodecanoyl-1,5-dimethyl-3-phenylpyrrol-2-yl)propanoic acid is sourced from PubChem (CID 57328416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).