2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid

C12H20O4 — CID 103377905

IUPAC2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(O)C(C)OC1(C(=O)O)CC2CCC1C2
InChIInChI=1S/C12H20O4/c1-7(13)8(2)16-12(11(14)15)6-9-3-4-10(12)5-9/h7-10,13H,3-6H2,1-2H3,(H,14,15)
InChIKeyJELDAUJEYHXUOD-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.42
Rot. Bonds4

About 2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid

2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 103377905) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID103377905
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(O)C(C)OC1(C(=O)O)CC2CCC1C2
InChIInChI=1S/C12H20O4/c1-7(13)8(2)16-12(11(14)15)6-9-3-4-10(12)5-9/h7-10,13H,3-6H2,1-2H3,(H,14,15)
InChIKeyJELDAUJEYHXUOD-UHFFFAOYSA-N
XLogP1.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 103377905) is 2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid is CC(O)C(C)OC1(C(=O)O)CC2CCC1C2.
What is the InChIKey of 2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is JELDAUJEYHXUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-7(13)8(2)16-12(11(14)15)6-9-3-4-10(12)5-9/h7-10,13H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid?
2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 103377905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).