1,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

C8H12O3 — CID 138040476

IUPAC1,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESCC1OC2(C)CC1(C(=O)O)C2
InChIInChI=1S/C8H12O3/c1-5-8(6(9)10)3-7(2,4-8)11-5/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyIWDRGBQGRGTFEV-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.03
Rot. Bonds1

About 1,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

1,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (PubChem CID 138040476) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 1,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
PubChem CID138040476
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name1,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESCC1OC2(C)CC1(C(=O)O)C2
InChIInChI=1S/C8H12O3/c1-5-8(6(9)10)3-7(2,4-8)11-5/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyIWDRGBQGRGTFEV-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
CID 136575877
1,3-dimethyl-4-propan-2-yl-2-oxabicyclo[2.1.1]hexane
CID 176797238
3',4,7,7-tetramethylspiro[bicyclo[2.2.1]heptane-3,2'-oxirane]-1-carboxylic acid
CID 158859882
2-fluoro-3-methyloxirane-2-carboxylic acid
CID 151667742
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
2,4-dimethyl-1,3-dioxolane-2-carboxylic acid;hydrofluoride
CID 146547924
1,3-dimethylcyclobutane-1,3-dicarboxylic acid
CID 13026828
7-methylbicyclo[2.2.1]heptane-7-carboxylic acid
CID 58749444
3-(2,3-dimethyloxiran-2-yl)butan-2-one
CID 24972629
(2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid
CID 131113894
1,2,3,4-tetramethylcyclobutane-1,2-dicarboxylic acid
CID 130020433
3,3-dimethyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid
CID 115036874

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (CID 138040476) is 1,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is CC1OC2(C)CC1(C(=O)O)C2.
What is the InChIKey of 1,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The InChIKey is IWDRGBQGRGTFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-8(6(9)10)3-7(2,4-8)11-5/h5H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 1,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
1,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is sourced from PubChem (CID 138040476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).