(2R,3S)-2-octyl-5-oxooxolane-3-carboxylic acid

C13H22O4 — CID 139246944

IUPAC(2R,3S)-2-octyl-5-oxooxolane-3-carboxylic acid
SMILESCCCCCCCC[C@H]1OC(=O)C[C@@H]1C(=O)O
InChIInChI=1S/C13H22O4/c1-2-3-4-5-6-7-8-11-10(13(15)16)9-12(14)17-11/h10-11H,2-9H2,1H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyAHPUKXWCGJZWMG-WDEREUQCSA-N
MW242.31 g/mol
LogP2.75
Rot. Bonds8

About (2R,3S)-2-octyl-5-oxooxolane-3-carboxylic acid

(2R,3S)-2-octyl-5-oxooxolane-3-carboxylic acid (PubChem CID 139246944) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (2R,3S)-2-octyl-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-octyl-5-oxooxolane-3-carboxylic acid
PubChem CID139246944
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(2R,3S)-2-octyl-5-oxooxolane-3-carboxylic acid
SMILESCCCCCCCC[C@H]1OC(=O)C[C@@H]1C(=O)O
InChIInChI=1S/C13H22O4/c1-2-3-4-5-6-7-8-11-10(13(15)16)9-12(14)17-11/h10-11H,2-9H2,1H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyAHPUKXWCGJZWMG-WDEREUQCSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Oxo-1-oxa-spiro(4.4)nonane-4-carboxylic acid
CID 2772064
(3S,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11041455
2-Oxo-1-oxaspiro(4.5)decane-4-carboxylic acid
CID 95242
Virginiamycin butanolide C
CID 131000
Mkn-004D
CID 10888662
(3R,4R,5S)-3-butyl-4-hydroxy-5-methyloxolan-2-one
CID 11805213
4,10-Dihydroxy-10-methyl-dodecan-4-olide
CID 25198820
2-Methyl-3-(oxolan-2-yl)propanoic acid
CID 10931706
(2R)-2-((2R,5S)-5-((2S)-2-Hydroxybutyl)oxolan-2-YL)propanoic acid
CID 11053074
2-Carboxy-4-dodecanolide
CID 85931447
2-Oxo-1-oxa-spiro[4.4]nonane-3,4-dicarboxylic acid diethyl ester
CID 2836711
2-Oxo-1-oxa-spiro[4.5]decane-3,4-dicarboxylic acid diethyl ester
CID 2836712

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-octyl-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-octyl-5-oxooxolane-3-carboxylic acid (CID 139246944) is (2R,3S)-2-octyl-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-octyl-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-octyl-5-oxooxolane-3-carboxylic acid is CCCCCCCC[C@H]1OC(=O)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S)-2-octyl-5-oxooxolane-3-carboxylic acid?
The InChIKey is AHPUKXWCGJZWMG-WDEREUQCSA-N. The full InChI is InChI=1S/C13H22O4/c1-2-3-4-5-6-7-8-11-10(13(15)16)9-12(14)17-11/h10-11H,2-9H2,1H3,(H,15,16)/t10-,11+/m0/s1.
What are the key properties of (2R,3S)-2-octyl-5-oxooxolane-3-carboxylic acid?
(2R,3S)-2-octyl-5-oxooxolane-3-carboxylic acid has a molecular weight of 242.31 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-octyl-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 139246944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).