3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)propanoic acid

C27H47NO3 — CID 11743609

IUPAC3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C)[nH]c(CCC(=O)O)c1C
InChIInChI=1S/C27H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)27-22(2)24(28-23(27)3)20-21-26(30)31/h28H,4-21H2,1-3H3,(H,30,31)
InChIKeyLNSOICUEFLBDBF-UHFFFAOYSA-N
MW433.68 g/mol
LogP8.09
Rot. Bonds20

About 3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)propanoic acid

3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)propanoic acid (PubChem CID 11743609) has the molecular formula C27H47NO3 and a molecular weight of 433.68 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)propanoic acid
PubChem CID11743609
Molecular FormulaC27H47NO3
Molecular Weight433.68 g/mol
Exact Mass433.36
IUPAC Name3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C)[nH]c(CCC(=O)O)c1C
InChIInChI=1S/C27H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)27-22(2)24(28-23(27)3)20-21-26(30)31/h28H,4-21H2,1-3H3,(H,30,31)
InChIKeyLNSOICUEFLBDBF-UHFFFAOYSA-N
XLogP8.09
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one
CID 65448747
heptanoic acid;indigane
CID 173230324
hexadecanoic acid;indigane
CID 173026734
1-(2,3,4,5-tetramethyl-7-octanoyl-1H-indol-6-yl)octan-1-one
CID 141384102
1-(2-methyl-1H-indol-3-yl)nonan-1-one
CID 65449117
CID 131882435
CID 131882435
pentacosanoic acid
CID 10468
pentakis(decanoic acid);tetradecanoic acid
CID 173200297
(1,12-13C2)dodecanoic acid
CID 71308916
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)propanoic acid?
The IUPAC name of 3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)propanoic acid (CID 11743609) is 3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)propanoic acid.
What is the SMILES notation for 3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)propanoic acid?
The canonical SMILES for 3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)propanoic acid is CCCCCCCCCCCCCCCCCC(=O)c1c(C)[nH]c(CCC(=O)O)c1C.
What is the InChIKey of 3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)propanoic acid?
The InChIKey is LNSOICUEFLBDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)27-22(2)24(28-23(27)3)20-21-26(30)31/h28H,4-21H2,1-3H3,(H,30,31).
What are the key properties of 3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)propanoic acid?
3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)propanoic acid has a molecular weight of 433.68 g/mol, XLogP of 8.09, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)propanoic acid is sourced from PubChem (CID 11743609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).