(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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid
CID 102013083
2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 146682621
(2S,3R,4S)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylic acid
CID 101158454
N-[(2R,3S,4R)-4-methyl-5-oxo-2-propyloxolan-3-yl]acetamide
CID 11401374
4-butyl-3-methyloxetan-2-one
CID 173294472
(3S,4R,5R)-5-(iodomethyl)-3-methyl-4-propyloxolan-2-one
CID 11076883
(4S,5S)-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid
CID 14310923
(3R)-3-propyloxirane-2-carboxylic acid
CID 54567542
(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
CID 59511089
(1R,4R,5R)-4-propyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 10011998
(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one
CID 162184369
(1S,3aR,4S,5S,7aR)-1-ethyl-5-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid
CID 10911184

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).