3-methyl-2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylic acid

C13H18O5 — CID 54471985

IUPAC3-methyl-2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylic acid
SMILESCC1CC(=O)C(C(=O)O)=C1COC1CCCCO1
InChIInChI=1S/C13H18O5/c1-8-6-10(14)12(13(15)16)9(8)7-18-11-4-2-3-5-17-11/h8,11H,2-7H2,1H3,(H,15,16)
InChIKeyXIZKXWBULGLOBQ-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.52
Rot. Bonds4

About 3-methyl-2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylic acid

3-methyl-2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylic acid (PubChem CID 54471985) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-methyl-2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylic acid
PubChem CID54471985
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name3-methyl-2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylic acid
SMILESCC1CC(=O)C(C(=O)O)=C1COC1CCCCO1
InChIInChI=1S/C13H18O5/c1-8-6-10(14)12(13(15)16)9(8)7-18-11-4-2-3-5-17-11/h8,11H,2-7H2,1H3,(H,15,16)
InChIKeyXIZKXWBULGLOBQ-UHFFFAOYSA-N
XLogP1.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylic acid?
The IUPAC name of 3-methyl-2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylic acid (CID 54471985) is 3-methyl-2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylic acid.
What is the SMILES notation for 3-methyl-2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylic acid?
The canonical SMILES for 3-methyl-2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylic acid is CC1CC(=O)C(C(=O)O)=C1COC1CCCCO1.
What is the InChIKey of 3-methyl-2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylic acid?
The InChIKey is XIZKXWBULGLOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-8-6-10(14)12(13(15)16)9(8)7-18-11-4-2-3-5-17-11/h8,11H,2-7H2,1H3,(H,15,16).
What are the key properties of 3-methyl-2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylic acid?
3-methyl-2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylic acid is sourced from PubChem (CID 54471985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).