2-(1,5,6-trimethyl-3-oxabicyclo[3.1.0]hexan-6-yl)propanoic acid

C11H18O3 — CID 123164557

IUPAC2-(1,5,6-trimethyl-3-oxabicyclo[3.1.0]hexan-6-yl)propanoic acid
SMILESCC(C(=O)O)C1(C)C2(C)COCC21C
InChIInChI=1S/C11H18O3/c1-7(8(12)13)11(4)9(2)5-14-6-10(9,11)3/h7H,5-6H2,1-4H3,(H,12,13)
InChIKeyAIKFIJBVBSMZTD-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.77
Rot. Bonds2

About 2-(1,5,6-trimethyl-3-oxabicyclo[3.1.0]hexan-6-yl)propanoic acid

2-(1,5,6-trimethyl-3-oxabicyclo[3.1.0]hexan-6-yl)propanoic acid (PubChem CID 123164557) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-(1,5,6-trimethyl-3-oxabicyclo[3.1.0]hexan-6-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,5,6-trimethyl-3-oxabicyclo[3.1.0]hexan-6-yl)propanoic acid
PubChem CID123164557
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-(1,5,6-trimethyl-3-oxabicyclo[3.1.0]hexan-6-yl)propanoic acid
SMILESCC(C(=O)O)C1(C)C2(C)COCC21C
InChIInChI=1S/C11H18O3/c1-7(8(12)13)11(4)9(2)5-14-6-10(9,11)3/h7H,5-6H2,1-4H3,(H,12,13)
InChIKeyAIKFIJBVBSMZTD-UHFFFAOYSA-N
XLogP1.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-(3-methyloxetan-3-yl)propan-1-one
CID 67476798
2-[3-(1H-pyrrol-2-yl)oxetan-3-yl]propanoic acid
CID 116872063
3-[2-methyl-1-(methylamino)propyl]oxetane-3-carboxylic acid
CID 116959331
2-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid
CID 116872045
1-[3-(hydroxymethyl)oxetan-3-yl]-2-methylpropan-1-one
CID 116922532
2-[(3S,5R)-2,3,5-trimethyl-6-oxooxan-2-yl]propanoic acid
CID 134856413
2-(4-methylspiro[4.4]nonan-4-yl)propanoic acid
CID 139578291
2-(1-hydroxy-2,2-dimethylcyclopentyl)propanoic acid
CID 79863080
3-(1-amino-2,2-dimethylpropyl)oxetane-3-carboxylic acid
CID 116944579
3-[cyclopentyl(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959386
2-[3-(1-methylindol-3-yl)oxetan-3-yl]propanoic acid
CID 116872061
3-[methylamino(oxan-4-yl)methyl]oxetane-3-carboxylic acid
CID 116959388

Frequently Asked Questions

What is the IUPAC name of 2-(1,5,6-trimethyl-3-oxabicyclo[3.1.0]hexan-6-yl)propanoic acid?
The IUPAC name of 2-(1,5,6-trimethyl-3-oxabicyclo[3.1.0]hexan-6-yl)propanoic acid (CID 123164557) is 2-(1,5,6-trimethyl-3-oxabicyclo[3.1.0]hexan-6-yl)propanoic acid.
What is the SMILES notation for 2-(1,5,6-trimethyl-3-oxabicyclo[3.1.0]hexan-6-yl)propanoic acid?
The canonical SMILES for 2-(1,5,6-trimethyl-3-oxabicyclo[3.1.0]hexan-6-yl)propanoic acid is CC(C(=O)O)C1(C)C2(C)COCC21C.
What is the InChIKey of 2-(1,5,6-trimethyl-3-oxabicyclo[3.1.0]hexan-6-yl)propanoic acid?
The InChIKey is AIKFIJBVBSMZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-7(8(12)13)11(4)9(2)5-14-6-10(9,11)3/h7H,5-6H2,1-4H3,(H,12,13).
What are the key properties of 2-(1,5,6-trimethyl-3-oxabicyclo[3.1.0]hexan-6-yl)propanoic acid?
2-(1,5,6-trimethyl-3-oxabicyclo[3.1.0]hexan-6-yl)propanoic acid has a molecular weight of 198.26 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5,6-trimethyl-3-oxabicyclo[3.1.0]hexan-6-yl)propanoic acid is sourced from PubChem (CID 123164557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).