3,4-dimethyl-3,4-dihydro-2H-pyran-6-carboxylic acid

C8H12O3 — CID 23314166

IUPAC3,4-dimethyl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC1C=C(C(=O)O)OCC1C
InChIInChI=1S/C8H12O3/c1-5-3-7(8(9)10)11-4-6(5)2/h3,5-6H,4H2,1-2H3,(H,9,10)
InChIKeyXFTCGWLUGNBFJC-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.26
Rot. Bonds1

About 3,4-dimethyl-3,4-dihydro-2H-pyran-6-carboxylic acid

3,4-dimethyl-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 23314166) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3,4-dimethyl-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID23314166
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3,4-dimethyl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC1C=C(C(=O)O)OCC1C
InChIInChI=1S/C8H12O3/c1-5-3-7(8(9)10)11-4-6(5)2/h3,5-6H,4H2,1-2H3,(H,9,10)
InChIKeyXFTCGWLUGNBFJC-UHFFFAOYSA-N
XLogP1.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of 3,4-dimethyl-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 23314166) is 3,4-dimethyl-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for 3,4-dimethyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for 3,4-dimethyl-3,4-dihydro-2H-pyran-6-carboxylic acid is CC1C=C(C(=O)O)OCC1C.
What is the InChIKey of 3,4-dimethyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is XFTCGWLUGNBFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-3-7(8(9)10)11-4-6(5)2/h3,5-6H,4H2,1-2H3,(H,9,10).
What are the key properties of 3,4-dimethyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
3,4-dimethyl-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 23314166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).