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

C9H14O3 — CID 136575877

IUPAC1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESCC12CC(C(=O)O)(C1)C(C)(C)O2
InChIInChI=1S/C9H14O3/c1-7(2)9(6(10)11)4-8(3,5-9)12-7/h4-5H2,1-3H3,(H,10,11)
InChIKeyZZQFZKCXTROSRE-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.42
Rot. Bonds1

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

1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (PubChem CID 136575877) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.

Molecular Properties

Compound Name1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
PubChem CID136575877
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESCC12CC(C(=O)O)(C1)C(C)(C)O2
InChIInChI=1S/C9H14O3/c1-7(2)9(6(10)11)4-8(3,5-9)12-7/h4-5H2,1-3H3,(H,10,11)
InChIKeyZZQFZKCXTROSRE-UHFFFAOYSA-N
XLogP1.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
CID 138040476
6-methylbicyclo[4.1.0]heptane-1-carboxylic acid
CID 134896237
1,3-dimethylcyclobutane-1,3-dicarboxylic acid
CID 13026828
3',4,7,7-tetramethylspiro[bicyclo[2.2.1]heptane-3,2'-oxirane]-1-carboxylic acid
CID 158859882
2,2,5,5-tetramethyl-3-(4-methylpiperazin-1-yl)oxolane-3-carboxylic acid
CID 79927900
(3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid
CID 10900684
(1S)-1-hydroxy-2,2-dimethylcyclopropane-1-carboxylic acid
CID 10909599
2-methylthiirane-2-carboxylic acid
CID 55300464
3-[ethyl(formyl)amino]-2,2,5,5-tetramethyloxolane-3-carboxylic acid
CID 79928655
(1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid
CID 86313116
(1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylic acid
CID 7003716
(1S,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 102005142

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The IUPAC name of 1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (CID 136575877) is 1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.
What is the SMILES notation for 1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The canonical SMILES for 1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is CC12CC(C(=O)O)(C1)C(C)(C)O2.
What is the InChIKey of 1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The InChIKey is ZZQFZKCXTROSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(2)9(6(10)11)4-8(3,5-9)12-7/h4-5H2,1-3H3,(H,10,11).
What are the key properties of 1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is sourced from PubChem (CID 136575877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).