(2R,3S)-4,4-dimethyl-2-octyl-5-oxooxolane-3-carboxylic acid

C15H26O4 — CID 44582398

IUPAC(2R,3S)-4,4-dimethyl-2-octyl-5-oxooxolane-3-carboxylic acid
SMILESCCCCCCCC[C@H]1OC(=O)C(C)(C)[C@@H]1C(=O)O
InChIInChI=1S/C15H26O4/c1-4-5-6-7-8-9-10-11-12(13(16)17)15(2,3)14(18)19-11/h11-12H,4-10H2,1-3H3,(H,16,17)/t11-,12+/m1/s1
InChIKeyWJJMIOAJFGUYLP-NEPJUHHUSA-N
MW270.37 g/mol
LogP3.39
Rot. Bonds8

About (2R,3S)-4,4-dimethyl-2-octyl-5-oxooxolane-3-carboxylic acid

(2R,3S)-4,4-dimethyl-2-octyl-5-oxooxolane-3-carboxylic acid (PubChem CID 44582398) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2R,3S)-4,4-dimethyl-2-octyl-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-4,4-dimethyl-2-octyl-5-oxooxolane-3-carboxylic acid
PubChem CID44582398
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(2R,3S)-4,4-dimethyl-2-octyl-5-oxooxolane-3-carboxylic acid
SMILESCCCCCCCC[C@H]1OC(=O)C(C)(C)[C@@H]1C(=O)O
InChIInChI=1S/C15H26O4/c1-4-5-6-7-8-9-10-11-12(13(16)17)15(2,3)14(18)19-11/h11-12H,4-10H2,1-3H3,(H,16,17)/t11-,12+/m1/s1
InChIKeyWJJMIOAJFGUYLP-NEPJUHHUSA-N
XLogP3.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.39
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

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CID 121475
Cantharidic_acid
CID 2544
Virginiamycin butanolide C
CID 131000
(2R)-2-((2R,5S)-5-((2S)-2-Hydroxybutyl)oxolan-2-YL)propanoic acid
CID 11053074
2-Carboxy-4-dodecanolide
CID 85931447
(2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)tetrahydrofuran-3-carboxylic acid
CID 10619050
(3R,4R)-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(hydroxymethyl)oxolan-2-one
CID 101685673
A-Factor
CID 119102
virginiamycin butanolide A
CID 131003
(2S,3S,4S)-4-Methyl-5-oxo-2-pentyloxolane-3-carboxylic acid
CID 184105
Nephromopsinic acid (-)
CID 10019295
(4R,5S)-5-(1,4-dihydroxy-2-methylbutan-2-yl)-4,5-dimethyloxolan-2-one
CID 10608760

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4,4-dimethyl-2-octyl-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (2R,3S)-4,4-dimethyl-2-octyl-5-oxooxolane-3-carboxylic acid (CID 44582398) is (2R,3S)-4,4-dimethyl-2-octyl-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-4,4-dimethyl-2-octyl-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (2R,3S)-4,4-dimethyl-2-octyl-5-oxooxolane-3-carboxylic acid is CCCCCCCC[C@H]1OC(=O)C(C)(C)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S)-4,4-dimethyl-2-octyl-5-oxooxolane-3-carboxylic acid?
The InChIKey is WJJMIOAJFGUYLP-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H26O4/c1-4-5-6-7-8-9-10-11-12(13(16)17)15(2,3)14(18)19-11/h11-12H,4-10H2,1-3H3,(H,16,17)/t11-,12+/m1/s1.
What are the key properties of (2R,3S)-4,4-dimethyl-2-octyl-5-oxooxolane-3-carboxylic acid?
(2R,3S)-4,4-dimethyl-2-octyl-5-oxooxolane-3-carboxylic acid has a molecular weight of 270.37 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4,4-dimethyl-2-octyl-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 44582398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).