3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid

C18H29NO3 — CID 87990731

IUPAC3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid
SMILESCCCCCc1[nH]c(C=O)c(CCCCC)c1CCC(=O)O
InChIInChI=1S/C18H29NO3/c1-3-5-7-9-14-15(11-12-18(21)22)16(10-8-6-4-2)19-17(14)13-20/h13,19H,3-12H2,1-2H3,(H,21,22)
InChIKeyWDANLMDZJHWPGA-UHFFFAOYSA-N
MW307.43 g/mol
LogP4.31
Rot. Bonds12

About 3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid

3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid (PubChem CID 87990731) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid
PubChem CID87990731
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid
SMILESCCCCCc1[nH]c(C=O)c(CCCCC)c1CCC(=O)O
InChIInChI=1S/C18H29NO3/c1-3-5-7-9-14-15(11-12-18(21)22)16(10-8-6-4-2)19-17(14)13-20/h13,19H,3-12H2,1-2H3,(H,21,22)
InChIKeyWDANLMDZJHWPGA-UHFFFAOYSA-N
XLogP4.31
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-decyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 71332077
3-(4-ethoxycarbonyl-2-formyl-5-methyl-1H-pyrrol-3-yl)propanoic acid
CID 54569391
5-[2-(5-formyl-3,4-dihexyl-1H-pyrrol-2-yl)ethynyl]-3,4-dihexyl-1H-pyrrole-2-carbaldehyde
CID 57051591
5-[(5-formyl-3-hexyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-hexyl-3-methyl-1H-pyrrole-2-carbaldehyde
CID 14159660
3,4,5-trihexyl-1H-pyrrol-2-ol
CID 141227855
3-(3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)propanoic acid
CID 11743609
4-(5-formyl-2-iodo-4-methyl-1H-pyrrol-3-yl)butanoic acid
CID 11461379
3-(2-formyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid
CID 10609002
butanoic acid;hexane
CID 173374540
butanoic acid;octakis(hexane)
CID 173316169
bis(butanedioic acid);decane
CID 159628544
formic acid;icosanoic acid
CID 161473849

Frequently Asked Questions

What is the IUPAC name of 3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid?
The IUPAC name of 3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid (CID 87990731) is 3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid?
The canonical SMILES for 3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid is CCCCCc1[nH]c(C=O)c(CCCCC)c1CCC(=O)O.
What is the InChIKey of 3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid?
The InChIKey is WDANLMDZJHWPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-3-5-7-9-14-15(11-12-18(21)22)16(10-8-6-4-2)19-17(14)13-20/h13,19H,3-12H2,1-2H3,(H,21,22).
What are the key properties of 3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid?
3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid has a molecular weight of 307.43 g/mol, XLogP of 4.31, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-formyl-2,4-dipentyl-1H-pyrrol-3-yl)propanoic acid is sourced from PubChem (CID 87990731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).