(2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid

C9H14O4 — CID 100992278

IUPAC(2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid
SMILESCCC[C@@H]1OC(=O)[C@@H](C)[C@@H]1C(=O)O
InChIInChI=1S/C9H14O4/c1-3-4-6-7(8(10)11)5(2)9(12)13-6/h5-7H,3-4H2,1-2H3,(H,10,11)/t5-,6-,7-/m0/s1
InChIKeyHPBVIIMDEQBLPT-ACZMJKKPSA-N
MW186.21 g/mol
LogP1.05
Rot. Bonds3

About (2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid

(2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid (PubChem CID 100992278) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid
PubChem CID100992278
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid
SMILESCCC[C@@H]1OC(=O)[C@@H](C)[C@@H]1C(=O)O
InChIInChI=1S/C9H14O4/c1-3-4-6-7(8(10)11)5(2)9(12)13-6/h5-7H,3-4H2,1-2H3,(H,10,11)/t5-,6-,7-/m0/s1
InChIKeyHPBVIIMDEQBLPT-ACZMJKKPSA-N
XLogP1.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid?
The IUPAC name of (2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid (CID 100992278) is (2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid is CCC[C@@H]1OC(=O)[C@@H](C)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid?
The InChIKey is HPBVIIMDEQBLPT-ACZMJKKPSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-4-6-7(8(10)11)5(2)9(12)13-6/h5-7H,3-4H2,1-2H3,(H,10,11)/t5-,6-,7-/m0/s1.
What are the key properties of (2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid?
(2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid is sourced from PubChem (CID 100992278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).