4-(2-hydroxypropan-2-yl)oxane-4-carboxylic acid

C9H16O4 — CID 83684487

IUPAC4-(2-hydroxypropan-2-yl)oxane-4-carboxylic acid
SMILESCC(C)(O)C1(C(=O)O)CCOCC1
InChIInChI=1S/C9H16O4/c1-8(2,12)9(7(10)11)3-5-13-6-4-9/h12H,3-6H2,1-2H3,(H,10,11)
InChIKeyPBPSZSGMUKFMIZ-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.64
Rot. Bonds2

About 4-(2-hydroxypropan-2-yl)oxane-4-carboxylic acid

4-(2-hydroxypropan-2-yl)oxane-4-carboxylic acid (PubChem CID 83684487) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 4-(2-hydroxypropan-2-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxypropan-2-yl)oxane-4-carboxylic acid
PubChem CID83684487
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name4-(2-hydroxypropan-2-yl)oxane-4-carboxylic acid
SMILESCC(C)(O)C1(C(=O)O)CCOCC1
InChIInChI=1S/C9H16O4/c1-8(2,12)9(7(10)11)3-5-13-6-4-9/h12H,3-6H2,1-2H3,(H,10,11)
InChIKeyPBPSZSGMUKFMIZ-UHFFFAOYSA-N
XLogP0.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropan-2-yl)oxane-4-carboxylic acid?
The IUPAC name of 4-(2-hydroxypropan-2-yl)oxane-4-carboxylic acid (CID 83684487) is 4-(2-hydroxypropan-2-yl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxypropan-2-yl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2-hydroxypropan-2-yl)oxane-4-carboxylic acid is CC(C)(O)C1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(2-hydroxypropan-2-yl)oxane-4-carboxylic acid?
The InChIKey is PBPSZSGMUKFMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-8(2,12)9(7(10)11)3-5-13-6-4-9/h12H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 4-(2-hydroxypropan-2-yl)oxane-4-carboxylic acid?
4-(2-hydroxypropan-2-yl)oxane-4-carboxylic acid has a molecular weight of 188.22 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropan-2-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 83684487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).