2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C11H18O4 — CID 79425758

IUPAC2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC(O)CC1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C11H18O4/c1-2-7(12)5-11(10(13)14)6-8-3-4-9(11)15-8/h7-9,12H,2-6H2,1H3,(H,13,14)
InChIKeyPAEGPVCAYKMKBO-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.17
Rot. Bonds4

About 2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 79425758) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID79425758
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC(O)CC1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C11H18O4/c1-2-7(12)5-11(10(13)14)6-8-3-4-9(11)15-8/h7-9,12H,2-6H2,1H3,(H,13,14)
InChIKeyPAEGPVCAYKMKBO-UHFFFAOYSA-N
XLogP1.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 79425758) is 2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCC(O)CC1(C(=O)O)CC2CCC1O2.
What is the InChIKey of 2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PAEGPVCAYKMKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-2-7(12)5-11(10(13)14)6-8-3-4-9(11)15-8/h7-9,12H,2-6H2,1H3,(H,13,14).
What are the key properties of 2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 214.26 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 79425758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).