3,3-dimethyl-2,4-dihydropyran-6-carboxylic acid

C8H12O3 — CID 23314154

IUPAC3,3-dimethyl-2,4-dihydropyran-6-carboxylic acid
SMILESCC1(C)CC=C(C(=O)O)OC1
InChIInChI=1S/C8H12O3/c1-8(2)4-3-6(7(9)10)11-5-8/h3H,4-5H2,1-2H3,(H,9,10)
InChIKeyQOCMTLDZJBVTEA-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.40
Rot. Bonds1

About 3,3-dimethyl-2,4-dihydropyran-6-carboxylic acid

3,3-dimethyl-2,4-dihydropyran-6-carboxylic acid (PubChem CID 23314154) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3,3-dimethyl-2,4-dihydropyran-6-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-2,4-dihydropyran-6-carboxylic acid
PubChem CID23314154
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3,3-dimethyl-2,4-dihydropyran-6-carboxylic acid
SMILESCC1(C)CC=C(C(=O)O)OC1
InChIInChI=1S/C8H12O3/c1-8(2)4-3-6(7(9)10)11-5-8/h3H,4-5H2,1-2H3,(H,9,10)
InChIKeyQOCMTLDZJBVTEA-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2,4-dihydropyran-6-carboxylic acid?
The IUPAC name of 3,3-dimethyl-2,4-dihydropyran-6-carboxylic acid (CID 23314154) is 3,3-dimethyl-2,4-dihydropyran-6-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-2,4-dihydropyran-6-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-2,4-dihydropyran-6-carboxylic acid is CC1(C)CC=C(C(=O)O)OC1.
What is the InChIKey of 3,3-dimethyl-2,4-dihydropyran-6-carboxylic acid?
The InChIKey is QOCMTLDZJBVTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-8(2)4-3-6(7(9)10)11-5-8/h3H,4-5H2,1-2H3,(H,9,10).
What are the key properties of 3,3-dimethyl-2,4-dihydropyran-6-carboxylic acid?
3,3-dimethyl-2,4-dihydropyran-6-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2,4-dihydropyran-6-carboxylic acid is sourced from PubChem (CID 23314154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).