6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylic acid

C9H14O4 — CID 20571375

IUPAC6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILESCCOC1C=CC(C)C(C(=O)O)O1
InChIInChI=1S/C9H14O4/c1-3-12-7-5-4-6(2)8(13-7)9(10)11/h4-8H,3H2,1-2H3,(H,10,11)
InChIKeySVBRKSVPQWCXIV-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.02
Rot. Bonds3

About 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylic acid

6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylic acid (PubChem CID 20571375) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylic acid.

Molecular Properties

Compound Name6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylic acid
PubChem CID20571375
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILESCCOC1C=CC(C)C(C(=O)O)O1
InChIInChI=1S/C9H14O4/c1-3-12-7-5-4-6(2)8(13-7)9(10)11/h4-8H,3H2,1-2H3,(H,10,11)
InChIKeySVBRKSVPQWCXIV-UHFFFAOYSA-N
XLogP1.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylic acid?
The IUPAC name of 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylic acid (CID 20571375) is 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylic acid.
What is the SMILES notation for 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylic acid?
The canonical SMILES for 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylic acid is CCOC1C=CC(C)C(C(=O)O)O1.
What is the InChIKey of 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylic acid?
The InChIKey is SVBRKSVPQWCXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-12-7-5-4-6(2)8(13-7)9(10)11/h4-8H,3H2,1-2H3,(H,10,11).
What are the key properties of 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylic acid?
6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-methyl-3,6-dihydro-2H-pyran-2-carboxylic acid is sourced from PubChem (CID 20571375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).