2,6-Dimethyl-3-carboxy-5,6-dihydropyran

C8H12O3 — CID 23424108

IUPAC2,6-dimethyl-3,6-dihydro-2H-pyran-5-carboxylic acid
SMILESCC1CC=C(C(O1)C)C(=O)O
InChIInChI=1S/C8H12O3/c1-5-3-4-7(8(9)10)6(2)11-5/h4-6H,3H2,1-2H3,(H,9,10)
InChIKeyLUWDAYARCWUGQL-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.80
Rot. Bonds1

About 2,6-Dimethyl-3-carboxy-5,6-dihydropyran

2,6-Dimethyl-3-carboxy-5,6-dihydropyran (PubChem CID 23424108) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2,6-dimethyl-3,6-dihydro-2H-pyran-5-carboxylic acid.

Molecular Properties

Compound Name2,6-Dimethyl-3-carboxy-5,6-dihydropyran
PubChem CID23424108
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2,6-dimethyl-3,6-dihydro-2H-pyran-5-carboxylic acid
SMILESCC1CC=C(C(O1)C)C(=O)O
InChIInChI=1S/C8H12O3/c1-5-3-4-7(8(9)10)6(2)11-5/h4-6H,3H2,1-2H3,(H,9,10)
InChIKeyLUWDAYARCWUGQL-UHFFFAOYSA-N
XLogP0.80
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity196

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,6-Dihydro-2H-pyran-3-carboxylic acid
CID 14739016
(2R)-3,6-Dihydro-alpha-methylene-5-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-2H-pyran-2-acetic acid
CID 9976572
2-Furanacetic acid, 2,5-dihydro-4-methyl-5-oxo-
CID 6454820
6-(trifluoromethyl)-5,6-dihydro-2H-pyran-3-carboxylic acid
CID 153978615
methyl (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienoate
CID 15520854
Pestalotiopyrone A
CID 139588079
CID 139591643
CID 139591643
8-hydroxypregaliellalactone B
CID 146683487
3-(1-Hydroxyethyl)-6-pent-2-en-2-ylpyran-2-one
CID 162814566
(R)-O-(Z)-2-Hexenoyl-3-hydroxybutyric acid
CID 170989004
3-Acetyl-4-hydroxy-6-methyl-5,6-dihydro-pyran-2-one
CID 54689138
methyl (E)-3-hydroxy-2-methylidenehex-4-enoate
CID 10261318

Frequently Asked Questions

What is the IUPAC name of 2,6-Dimethyl-3-carboxy-5,6-dihydropyran?
The IUPAC name of 2,6-Dimethyl-3-carboxy-5,6-dihydropyran (CID 23424108) is 2,6-dimethyl-3,6-dihydro-2H-pyran-5-carboxylic acid.
What is the SMILES notation for 2,6-Dimethyl-3-carboxy-5,6-dihydropyran?
The canonical SMILES for 2,6-Dimethyl-3-carboxy-5,6-dihydropyran is CC1CC=C(C(O1)C)C(=O)O.
What is the InChIKey of 2,6-Dimethyl-3-carboxy-5,6-dihydropyran?
The InChIKey is LUWDAYARCWUGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-3-4-7(8(9)10)6(2)11-5/h4-6H,3H2,1-2H3,(H,9,10).
What are the key properties of 2,6-Dimethyl-3-carboxy-5,6-dihydropyran?
2,6-Dimethyl-3-carboxy-5,6-dihydropyran has a molecular weight of 156.18 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-Dimethyl-3-carboxy-5,6-dihydropyran is sourced from PubChem (CID 23424108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).