4-(2-hydroxypropyl)oxane-4-carboxylic acid

C9H16O4 — CID 79425061

IUPAC4-(2-hydroxypropyl)oxane-4-carboxylic acid
SMILESCC(O)CC1(C(=O)O)CCOCC1
InChIInChI=1S/C9H16O4/c1-7(10)6-9(8(11)12)2-4-13-5-3-9/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyLPUKEFNDNNKYKR-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.64
Rot. Bonds3

About 4-(2-hydroxypropyl)oxane-4-carboxylic acid

4-(2-hydroxypropyl)oxane-4-carboxylic acid (PubChem CID 79425061) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 4-(2-hydroxypropyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxypropyl)oxane-4-carboxylic acid
PubChem CID79425061
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name4-(2-hydroxypropyl)oxane-4-carboxylic acid
SMILESCC(O)CC1(C(=O)O)CCOCC1
InChIInChI=1S/C9H16O4/c1-7(10)6-9(8(11)12)2-4-13-5-3-9/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyLPUKEFNDNNKYKR-UHFFFAOYSA-N
XLogP0.64
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 ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(2-hydroxypropyl)oxane-4-carboxylic acid (CID 79425061) is 4-(2-hydroxypropyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxypropyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2-hydroxypropyl)oxane-4-carboxylic acid is CC(O)CC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(2-hydroxypropyl)oxane-4-carboxylic acid?
The InChIKey is LPUKEFNDNNKYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-7(10)6-9(8(11)12)2-4-13-5-3-9/h7,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 4-(2-hydroxypropyl)oxane-4-carboxylic acid?
4-(2-hydroxypropyl)oxane-4-carboxylic acid has a molecular weight of 188.22 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropyl)oxane-4-carboxylic acid is sourced from PubChem (CID 79425061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).