3-(1-hydroxypropan-2-yl)oxane-3-carboxylic acid

C9H16O4 — CID 130502968

IUPAC3-(1-hydroxypropan-2-yl)oxane-3-carboxylic acid
SMILESCC(CO)C1(C(=O)O)CCCOC1
InChIInChI=1S/C9H16O4/c1-7(5-10)9(8(11)12)3-2-4-13-6-9/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyONEOUKWIQBXPIM-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.50
Rot. Bonds3

About 3-(1-hydroxypropan-2-yl)oxane-3-carboxylic acid

3-(1-hydroxypropan-2-yl)oxane-3-carboxylic acid (PubChem CID 130502968) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-(1-hydroxypropan-2-yl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(1-hydroxypropan-2-yl)oxane-3-carboxylic acid
PubChem CID130502968
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-(1-hydroxypropan-2-yl)oxane-3-carboxylic acid
SMILESCC(CO)C1(C(=O)O)CCCOC1
InChIInChI=1S/C9H16O4/c1-7(5-10)9(8(11)12)3-2-4-13-6-9/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyONEOUKWIQBXPIM-UHFFFAOYSA-N
XLogP0.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxypropan-2-yl)oxane-3-carboxylic acid?
The IUPAC name of 3-(1-hydroxypropan-2-yl)oxane-3-carboxylic acid (CID 130502968) is 3-(1-hydroxypropan-2-yl)oxane-3-carboxylic acid.
What is the SMILES notation for 3-(1-hydroxypropan-2-yl)oxane-3-carboxylic acid?
The canonical SMILES for 3-(1-hydroxypropan-2-yl)oxane-3-carboxylic acid is CC(CO)C1(C(=O)O)CCCOC1.
What is the InChIKey of 3-(1-hydroxypropan-2-yl)oxane-3-carboxylic acid?
The InChIKey is ONEOUKWIQBXPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-7(5-10)9(8(11)12)3-2-4-13-6-9/h7,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 3-(1-hydroxypropan-2-yl)oxane-3-carboxylic acid?
3-(1-hydroxypropan-2-yl)oxane-3-carboxylic acid has a molecular weight of 188.22 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxypropan-2-yl)oxane-3-carboxylic acid is sourced from PubChem (CID 130502968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).