2-(1-methyl-2-oxabicyclo[2.2.2]octan-3-yl)acetic acid

C10H16O3 — CID 12842623

IUPAC2-(1-methyl-2-oxabicyclo[2.2.2]octan-3-yl)acetic acid
SMILESCC12CCC(CC1)C(CC(=O)O)O2
InChIInChI=1S/C10H16O3/c1-10-4-2-7(3-5-10)8(13-10)6-9(11)12/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyLPPPNEPKQFQLTH-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.81
Rot. Bonds2

About 2-(1-methyl-2-oxabicyclo[2.2.2]octan-3-yl)acetic acid

2-(1-methyl-2-oxabicyclo[2.2.2]octan-3-yl)acetic acid (PubChem CID 12842623) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 2-(1-methyl-2-oxabicyclo[2.2.2]octan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methyl-2-oxabicyclo[2.2.2]octan-3-yl)acetic acid
PubChem CID12842623
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name2-(1-methyl-2-oxabicyclo[2.2.2]octan-3-yl)acetic acid
SMILESCC12CCC(CC1)C(CC(=O)O)O2
InChIInChI=1S/C10H16O3/c1-10-4-2-7(3-5-10)8(13-10)6-9(11)12/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyLPPPNEPKQFQLTH-UHFFFAOYSA-N
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,3-dimethyl-8-bicyclo[3.2.1]octanyl)acetic acid
CID 115020768
2-[(3aS,5S,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]acetic acid
CID 134892610
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 14141015
ethane;1-methyl-7-oxabicyclo[2.2.1]heptane
CID 142533479
2-(3,3,4,4-tetramethylcyclopentyl)acetic acid
CID 135389559
4-cyclopropyl-1-methylcyclohexane-1-carboxylic acid
CID 175206014
2-(2-hydroxy-5,5-dimethylcyclohexyl)acetic acid
CID 82405792
2-(1,2-dimethyl-6-oxabicyclo[3.1.0]hexan-2-yl)acetic acid
CID 167313981
5-(carboxymethyl)-2-methylpyrrolidine-2-carboxylic acid
CID 75114276
2-(4,4-diethylcyclohexyl)acetic acid
CID 123185635
2-[(4S,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 24814903
2-[(1R,2S)-2-(carboxymethyl)cyclobutyl]acetic acid
CID 11401026

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2-oxabicyclo[2.2.2]octan-3-yl)acetic acid?
The IUPAC name of 2-(1-methyl-2-oxabicyclo[2.2.2]octan-3-yl)acetic acid (CID 12842623) is 2-(1-methyl-2-oxabicyclo[2.2.2]octan-3-yl)acetic acid.
What is the SMILES notation for 2-(1-methyl-2-oxabicyclo[2.2.2]octan-3-yl)acetic acid?
The canonical SMILES for 2-(1-methyl-2-oxabicyclo[2.2.2]octan-3-yl)acetic acid is CC12CCC(CC1)C(CC(=O)O)O2.
What is the InChIKey of 2-(1-methyl-2-oxabicyclo[2.2.2]octan-3-yl)acetic acid?
The InChIKey is LPPPNEPKQFQLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-10-4-2-7(3-5-10)8(13-10)6-9(11)12/h7-8H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-(1-methyl-2-oxabicyclo[2.2.2]octan-3-yl)acetic acid?
2-(1-methyl-2-oxabicyclo[2.2.2]octan-3-yl)acetic acid has a molecular weight of 184.23 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2-oxabicyclo[2.2.2]octan-3-yl)acetic acid is sourced from PubChem (CID 12842623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).