2-propan-2-yloxane-4-carboxylic acid

C9H16O3 — CID 12640148

IUPAC2-propan-2-yloxane-4-carboxylic acid
SMILESCC(C)C1CC(C(=O)O)CCO1
InChIInChI=1S/C9H16O3/c1-6(2)8-5-7(9(10)11)3-4-12-8/h6-8H,3-5H2,1-2H3,(H,10,11)
InChIKeyOANZNLSVCHRGLN-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.52
Rot. Bonds2

About 2-propan-2-yloxane-4-carboxylic acid

2-propan-2-yloxane-4-carboxylic acid (PubChem CID 12640148) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-propan-2-yloxane-4-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yloxane-4-carboxylic acid
PubChem CID12640148
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-propan-2-yloxane-4-carboxylic acid
SMILESCC(C)C1CC(C(=O)O)CCO1
InChIInChI=1S/C9H16O3/c1-6(2)8-5-7(9(10)11)3-4-12-8/h6-8H,3-5H2,1-2H3,(H,10,11)
InChIKeyOANZNLSVCHRGLN-UHFFFAOYSA-N
XLogP1.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxane-4-carboxylic acid?
The IUPAC name of 2-propan-2-yloxane-4-carboxylic acid (CID 12640148) is 2-propan-2-yloxane-4-carboxylic acid.
What is the SMILES notation for 2-propan-2-yloxane-4-carboxylic acid?
The canonical SMILES for 2-propan-2-yloxane-4-carboxylic acid is CC(C)C1CC(C(=O)O)CCO1.
What is the InChIKey of 2-propan-2-yloxane-4-carboxylic acid?
The InChIKey is OANZNLSVCHRGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)8-5-7(9(10)11)3-4-12-8/h6-8H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-propan-2-yloxane-4-carboxylic acid?
2-propan-2-yloxane-4-carboxylic acid has a molecular weight of 172.22 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxane-4-carboxylic acid is sourced from PubChem (CID 12640148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).