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

C8H12O3 — CID 15200898

IUPAC4,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILESCC1=CC(C)OC(C(=O)O)C1
InChIInChI=1S/C8H12O3/c1-5-3-6(2)11-7(4-5)8(9)10/h3,6-7H,4H2,1-2H3,(H,9,10)
InChIKeySJKWDXXWJOYAQD-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.19
Rot. Bonds1

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

4,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylic acid (PubChem CID 15200898) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylic acid
PubChem CID15200898
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILESCC1=CC(C)OC(C(=O)O)C1
InChIInChI=1S/C8H12O3/c1-5-3-6(2)11-7(4-5)8(9)10/h3,6-7H,4H2,1-2H3,(H,9,10)
InChIKeySJKWDXXWJOYAQD-UHFFFAOYSA-N
XLogP1.19
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 ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 2867460
1-methyl-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid
CID 67721041
2,4-dimethyl-3,6-dihydro-2H-pyran-6-ol
CID 15658995
(3S)-1,3-dimethylcyclobutene
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CID 787405
4,5-dimethyl-2,5-dihydrofuran-2-carboxylic acid
CID 55303275
(2R)-5-methyloxolane-2-carboxylic acid
CID 58055098
1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid
CID 67921726
(2R,5S)-oxolane-2,5-dicarboxylic acid
CID 12667635
(2R,4S,5S)-4,5-dimethyloxolane-2-carboxylic acid
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1-(2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl)propan-2-one
CID 91073624

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylic acid?
The IUPAC name of 4,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylic acid (CID 15200898) is 4,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylic acid is CC1=CC(C)OC(C(=O)O)C1.
What is the InChIKey of 4,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylic acid?
The InChIKey is SJKWDXXWJOYAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-3-6(2)11-7(4-5)8(9)10/h3,6-7H,4H2,1-2H3,(H,9,10).
What are the key properties of 4,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylic acid?
4,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylic acid is sourced from PubChem (CID 15200898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).