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

C19H34O4 — CID 10019295

IUPAC(2R,3S,4S)-4-methyl-5-oxo-2-tridecyloxolane-3-carboxylic acid
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)[C@@H](C)[C@@H]1C(=O)O
InChIInChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h15-17H,3-14H2,1-2H3,(H,20,21)/t15-,16+,17-/m0/s1
InChIKeyWLGALFYTFVOQPY-BBWFWOEESA-N
MW326.48 g/mol
LogP4.95
Rot. Bonds13

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

(2R,3S,4S)-4-methyl-5-oxo-2-tridecyloxolane-3-carboxylic acid (PubChem CID 10019295) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is (2R,3S,4S)-4-methyl-5-oxo-2-tridecyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S)-4-methyl-5-oxo-2-tridecyloxolane-3-carboxylic acid
PubChem CID10019295
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name(2R,3S,4S)-4-methyl-5-oxo-2-tridecyloxolane-3-carboxylic acid
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)[C@@H](C)[C@@H]1C(=O)O
InChIInChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h15-17H,3-14H2,1-2H3,(H,20,21)/t15-,16+,17-/m0/s1
InChIKeyWLGALFYTFVOQPY-BBWFWOEESA-N
XLogP4.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.95
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

Virginiamycin butanolide C
CID 131000
(2R)-2-((2R,5S)-5-((2S)-2-Hydroxybutyl)oxolan-2-YL)propanoic acid
CID 11053074
Bonactin
CID 11741721
2-Carboxy-4-dodecanolide
CID 85931447
(2R,3R,4R)-2-Hydroxymethyl-5-oxo-4-tetradecyl-tetrahydro-furan-3-carboxylic acid methyl ester
CID 44268211
3S-hydroxy-4R-methyl-2S-(n-eicosanyl)butanolide
CID 155566481
(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
Bourgeanic acid
CID 10905154
A-Factor
CID 119102
virginiamycin butanolide A
CID 131003
(2S,3S,4S)-4-Methyl-5-oxo-2-pentyloxolane-3-carboxylic acid
CID 184105

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-methyl-5-oxo-2-tridecyloxolane-3-carboxylic acid?
The IUPAC name of (2R,3S,4S)-4-methyl-5-oxo-2-tridecyloxolane-3-carboxylic acid (CID 10019295) is (2R,3S,4S)-4-methyl-5-oxo-2-tridecyloxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3S,4S)-4-methyl-5-oxo-2-tridecyloxolane-3-carboxylic acid?
The canonical SMILES for (2R,3S,4S)-4-methyl-5-oxo-2-tridecyloxolane-3-carboxylic acid is CCCCCCCCCCCCC[C@H]1OC(=O)[C@@H](C)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S,4S)-4-methyl-5-oxo-2-tridecyloxolane-3-carboxylic acid?
The InChIKey is WLGALFYTFVOQPY-BBWFWOEESA-N. The full InChI is InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h15-17H,3-14H2,1-2H3,(H,20,21)/t15-,16+,17-/m0/s1.
What are the key properties of (2R,3S,4S)-4-methyl-5-oxo-2-tridecyloxolane-3-carboxylic acid?
(2R,3S,4S)-4-methyl-5-oxo-2-tridecyloxolane-3-carboxylic acid has a molecular weight of 326.48 g/mol, XLogP of 4.95, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-methyl-5-oxo-2-tridecyloxolane-3-carboxylic acid is sourced from PubChem (CID 10019295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).