(2S,4S)-4-methyloxolane-2-carboxylic acid

C6H9O3+ — CID 140739346

IUPAC(2S,4S)-4-methyloxolane-2-carboxylic acid
SMILES[CH2+][C@@H]1CO[C@H](C(=O)O)C1
InChIInChI=1S/C6H8O3/c1-4-2-5(6(7)8)9-3-4/h4-5H,1-3H2/p+1/t4-,5-/m0/s1
InChIKeyOPDLGHIBXKNNDO-WHFBIAKZSA-O
MW129.14 g/mol
LogP0.31
Rot. Bonds1

About (2S,4S)-4-methyloxolane-2-carboxylic acid

(2S,4S)-4-methyloxolane-2-carboxylic acid (PubChem CID 140739346) has the molecular formula C6H9O3+ and a molecular weight of 129.14 g/mol. Its IUPAC name is (2S,4S)-4-methyloxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-methyloxolane-2-carboxylic acid
PubChem CID140739346
Molecular FormulaC6H9O3+
Molecular Weight129.14 g/mol
Exact Mass129.05
IUPAC Name(2S,4S)-4-methyloxolane-2-carboxylic acid
SMILES[CH2+][C@@H]1CO[C@H](C(=O)O)C1
InChIInChI=1S/C6H8O3/c1-4-2-5(6(7)8)9-3-4/h4-5H,1-3H2/p+1/t4-,5-/m0/s1
InChIKeyOPDLGHIBXKNNDO-WHFBIAKZSA-O
XLogP0.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.14
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-methyloxolane-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-methyloxolane-2-carboxylic acid (CID 140739346) is (2S,4S)-4-methyloxolane-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-methyloxolane-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-methyloxolane-2-carboxylic acid is [CH2+][C@@H]1CO[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4S)-4-methyloxolane-2-carboxylic acid?
The InChIKey is OPDLGHIBXKNNDO-WHFBIAKZSA-O. The full InChI is InChI=1S/C6H8O3/c1-4-2-5(6(7)8)9-3-4/h4-5H,1-3H2/p+1/t4-,5-/m0/s1.
What are the key properties of (2S,4S)-4-methyloxolane-2-carboxylic acid?
(2S,4S)-4-methyloxolane-2-carboxylic acid has a molecular weight of 129.14 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-methyloxolane-2-carboxylic acid is sourced from PubChem (CID 140739346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).