6-(2-methylidene-5-oxopyrrol-1-yl)hexanoic acid;hydrate

C11H17NO4 — CID 165002731

IUPAC6-(2-methylidene-5-oxopyrrol-1-yl)hexanoic acid;hydrate
SMILESC=C1C=CC(=O)N1CCCCCC(=O)O.O
InChIInChI=1S/C11H15NO3.H2O/c1-9-6-7-10(13)12(9)8-4-2-3-5-11(14)15;/h6-7H,1-5,8H2,(H,14,15);1H2
InChIKeyFAJDFHLUZTZSFV-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.72
Rot. Bonds6

About 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoic acid;hydrate

6-(2-methylidene-5-oxopyrrol-1-yl)hexanoic acid;hydrate (PubChem CID 165002731) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoic acid;hydrate.

Molecular Properties

Compound Name6-(2-methylidene-5-oxopyrrol-1-yl)hexanoic acid;hydrate
PubChem CID165002731
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name6-(2-methylidene-5-oxopyrrol-1-yl)hexanoic acid;hydrate
SMILESC=C1C=CC(=O)N1CCCCCC(=O)O.O
InChIInChI=1S/C11H15NO3.H2O/c1-9-6-7-10(13)12(9)8-4-2-3-5-11(14)15;/h6-7H,1-5,8H2,(H,14,15);1H2
InChIKeyFAJDFHLUZTZSFV-UHFFFAOYSA-N
XLogP0.72
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoic acid;hydrate?
The IUPAC name of 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoic acid;hydrate (CID 165002731) is 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoic acid;hydrate.
What is the SMILES notation for 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoic acid;hydrate?
The canonical SMILES for 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoic acid;hydrate is C=C1C=CC(=O)N1CCCCCC(=O)O.O.
What is the InChIKey of 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoic acid;hydrate?
The InChIKey is FAJDFHLUZTZSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3.H2O/c1-9-6-7-10(13)12(9)8-4-2-3-5-11(14)15;/h6-7H,1-5,8H2,(H,14,15);1H2.
What are the key properties of 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoic acid;hydrate?
6-(2-methylidene-5-oxopyrrol-1-yl)hexanoic acid;hydrate has a molecular weight of 227.26 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoic acid;hydrate is sourced from PubChem (CID 165002731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).