6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid

C12H18O4 — CID 54505198

IUPAC6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid
SMILESCOC1C=C(CCCCCC(=O)O)C(=O)C1
InChIInChI=1S/C12H18O4/c1-16-10-7-9(11(13)8-10)5-3-2-4-6-12(14)15/h7,10H,2-6,8H2,1H3,(H,14,15)
InChIKeyYFEPCOOEELRIDA-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.94
Rot. Bonds7

About 6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid

6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid (PubChem CID 54505198) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid
PubChem CID54505198
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid
SMILESCOC1C=C(CCCCCC(=O)O)C(=O)C1
InChIInChI=1S/C12H18O4/c1-16-10-7-9(11(13)8-10)5-3-2-4-6-12(14)15/h7,10H,2-6,8H2,1H3,(H,14,15)
InChIKeyYFEPCOOEELRIDA-UHFFFAOYSA-N
XLogP1.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.94
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 6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid?
The IUPAC name of 6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid (CID 54505198) is 6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid.
What is the SMILES notation for 6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid?
The canonical SMILES for 6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid is COC1C=C(CCCCCC(=O)O)C(=O)C1.
What is the InChIKey of 6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid?
The InChIKey is YFEPCOOEELRIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-16-10-7-9(11(13)8-10)5-3-2-4-6-12(14)15/h7,10H,2-6,8H2,1H3,(H,14,15).
What are the key properties of 6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid?
6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid has a molecular weight of 226.27 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid is sourced from PubChem (CID 54505198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).