6,6-dimethyloxane-3-carboxylic acid

C8H14O3 — CID 118902412

IUPAC6,6-dimethyloxane-3-carboxylic acid
SMILESCC1(C)CCC(C(=O)O)CO1
InChIInChI=1S/C8H14O3/c1-8(2)4-3-6(5-11-8)7(9)10/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyQJOGISLWWSNCOS-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.28
Rot. Bonds1

About 6,6-dimethyloxane-3-carboxylic acid

6,6-dimethyloxane-3-carboxylic acid (PubChem CID 118902412) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 6,6-dimethyloxane-3-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyloxane-3-carboxylic acid
PubChem CID118902412
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name6,6-dimethyloxane-3-carboxylic acid
SMILESCC1(C)CCC(C(=O)O)CO1
InChIInChI=1S/C8H14O3/c1-8(2)4-3-6(5-11-8)7(9)10/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyQJOGISLWWSNCOS-UHFFFAOYSA-N
XLogP1.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,2-Dimethyloxan-4-yl)acetic acid
CID 12652793
(3R,4S,5R,6R)a4aHydroxya3,5,6atrimethyloxana2aone
CID 10419438
(3R,4S,5R,6S)-4-hydroxy-3,5,6-trimethyloxan-2-one
CID 59682255
2-Methyloxane-3-carboxylic acid
CID 60078993
Methyl 6,6-dimethyl-4-oxooxane-3-carboxylate
CID 67126430
4-Hydroxy-3,6-dimethyltetrahydro-2-pyrone
CID 14175658
2,5-Dioxaspiro(3.5)nonane-7-carboxylic acid
CID 155820201
1-Methyl-2-oxabicyclo(3.1.1)heptane-4-carboxylic acid
CID 155943521
Ethyl 2-(4-hydroxy-2,2-dimethyloxan-4-yl)acetate
CID 2861832
Tetrahydro-4-hydroxy-4,6-dimethylpyran-2-one
CID 54431738
Ethane;6-(trifluoromethyl)oxane-3-carboxylic acid
CID 156872212
methyl (3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxane-3-carboxylate
CID 167408596

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyloxane-3-carboxylic acid?
The IUPAC name of 6,6-dimethyloxane-3-carboxylic acid (CID 118902412) is 6,6-dimethyloxane-3-carboxylic acid.
What is the SMILES notation for 6,6-dimethyloxane-3-carboxylic acid?
The canonical SMILES for 6,6-dimethyloxane-3-carboxylic acid is CC1(C)CCC(C(=O)O)CO1.
What is the InChIKey of 6,6-dimethyloxane-3-carboxylic acid?
The InChIKey is QJOGISLWWSNCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-8(2)4-3-6(5-11-8)7(9)10/h6H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 6,6-dimethyloxane-3-carboxylic acid?
6,6-dimethyloxane-3-carboxylic acid has a molecular weight of 158.20 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyloxane-3-carboxylic acid is sourced from PubChem (CID 118902412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).