3-[2-[2-(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)ethoxy]ethoxy]propanoic acid

C17H27NO6 — CID 123718358

IUPAC3-[2-[2-(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)ethoxy]ethoxy]propanoic acid
SMILESCc1c(C2CCCC2)c(O)n(CCOCCOCCC(=O)O)c1O
InChIInChI=1S/C17H27NO6/c1-12-15(13-4-2-3-5-13)17(22)18(16(12)21)7-9-24-11-10-23-8-6-14(19)20/h13,21-22H,2-11H2,1H3,(H,19,20)
InChIKeyOCWINCJZAHWHTD-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.37
Rot. Bonds10

About 3-[2-[2-(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)ethoxy]ethoxy]propanoic acid

3-[2-[2-(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)ethoxy]ethoxy]propanoic acid (PubChem CID 123718358) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is 3-[2-[2-(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)ethoxy]ethoxy]propanoic acid
PubChem CID123718358
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Name3-[2-[2-(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)ethoxy]ethoxy]propanoic acid
SMILESCc1c(C2CCCC2)c(O)n(CCOCCOCCC(=O)O)c1O
InChIInChI=1S/C17H27NO6/c1-12-15(13-4-2-3-5-13)17(22)18(16(12)21)7-9-24-11-10-23-8-6-14(19)20/h13,21-22H,2-11H2,1H3,(H,19,20)
InChIKeyOCWINCJZAHWHTD-UHFFFAOYSA-N
XLogP2.37
TPSA101.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-[2-(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)ethoxy]ethoxy]propanoic acid (CID 123718358) is 3-[2-[2-(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)ethoxy]ethoxy]propanoic acid is Cc1c(C2CCCC2)c(O)n(CCOCCOCCC(=O)O)c1O.
What is the InChIKey of 3-[2-[2-(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)ethoxy]ethoxy]propanoic acid?
The InChIKey is OCWINCJZAHWHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO6/c1-12-15(13-4-2-3-5-13)17(22)18(16(12)21)7-9-24-11-10-23-8-6-14(19)20/h13,21-22H,2-11H2,1H3,(H,19,20).
What are the key properties of 3-[2-[2-(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)ethoxy]ethoxy]propanoic acid?
3-[2-[2-(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)ethoxy]ethoxy]propanoic acid has a molecular weight of 341.40 g/mol, XLogP of 2.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-cyclopentyl-2,5-dihydroxy-4-methylpyrrol-1-yl)ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 123718358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).