2-(3-hydroxy-2-methylpropyl)oxolane-2-carboxylic acid

C9H16O4 — CID 70073700

IUPAC2-(3-hydroxy-2-methylpropyl)oxolane-2-carboxylic acid
SMILESCC(CO)CC1(C(=O)O)CCCO1
InChIInChI=1S/C9H16O4/c1-7(6-10)5-9(8(11)12)3-2-4-13-9/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyMIRZSLXAIJVBCG-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.64
Rot. Bonds4

About 2-(3-hydroxy-2-methylpropyl)oxolane-2-carboxylic acid

2-(3-hydroxy-2-methylpropyl)oxolane-2-carboxylic acid (PubChem CID 70073700) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-(3-hydroxy-2-methylpropyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(3-hydroxy-2-methylpropyl)oxolane-2-carboxylic acid
PubChem CID70073700
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-(3-hydroxy-2-methylpropyl)oxolane-2-carboxylic acid
SMILESCC(CO)CC1(C(=O)O)CCCO1
InChIInChI=1S/C9H16O4/c1-7(6-10)5-9(8(11)12)3-2-4-13-9/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyMIRZSLXAIJVBCG-UHFFFAOYSA-N
XLogP0.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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 2-(3-hydroxy-2-methylpropyl)oxolane-2-carboxylic acid?
The IUPAC name of 2-(3-hydroxy-2-methylpropyl)oxolane-2-carboxylic acid (CID 70073700) is 2-(3-hydroxy-2-methylpropyl)oxolane-2-carboxylic acid.
What is the SMILES notation for 2-(3-hydroxy-2-methylpropyl)oxolane-2-carboxylic acid?
The canonical SMILES for 2-(3-hydroxy-2-methylpropyl)oxolane-2-carboxylic acid is CC(CO)CC1(C(=O)O)CCCO1.
What is the InChIKey of 2-(3-hydroxy-2-methylpropyl)oxolane-2-carboxylic acid?
The InChIKey is MIRZSLXAIJVBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-7(6-10)5-9(8(11)12)3-2-4-13-9/h7,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-(3-hydroxy-2-methylpropyl)oxolane-2-carboxylic acid?
2-(3-hydroxy-2-methylpropyl)oxolane-2-carboxylic acid has a molecular weight of 188.22 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2-methylpropyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 70073700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).