(2S,3S,4S)-4-methyl-5-oxo-2-(13-oxotetradecyl)oxolane-3-carboxylic acid

C20H34O5 — CID 139583310

IUPAC(2S,3S,4S)-4-methyl-5-oxo-2-(13-oxotetradecyl)oxolane-3-carboxylic acid
SMILESCC(=O)CCCCCCCCCCCC[C@@H]1OC(=O)[C@@H](C)[C@@H]1C(=O)O
InChIInChI=1S/C20H34O5/c1-15(21)13-11-9-7-5-3-4-6-8-10-12-14-17-18(19(22)23)16(2)20(24)25-17/h16-18H,3-14H2,1-2H3,(H,22,23)/t16-,17-,18-/m0/s1
InChIKeyGITAQGNGLWXMTE-BZSNNMDCSA-N
MW354.49 g/mol
LogP4.52
Rot. Bonds14

About (2S,3S,4S)-4-methyl-5-oxo-2-(13-oxotetradecyl)oxolane-3-carboxylic acid

(2S,3S,4S)-4-methyl-5-oxo-2-(13-oxotetradecyl)oxolane-3-carboxylic acid (PubChem CID 139583310) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (2S,3S,4S)-4-methyl-5-oxo-2-(13-oxotetradecyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-4-methyl-5-oxo-2-(13-oxotetradecyl)oxolane-3-carboxylic acid
PubChem CID139583310
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(2S,3S,4S)-4-methyl-5-oxo-2-(13-oxotetradecyl)oxolane-3-carboxylic acid
SMILESCC(=O)CCCCCCCCCCCC[C@@H]1OC(=O)[C@@H](C)[C@@H]1C(=O)O
InChIInChI=1S/C20H34O5/c1-15(21)13-11-9-7-5-3-4-6-8-10-12-14-17-18(19(22)23)16(2)20(24)25-17/h16-18H,3-14H2,1-2H3,(H,22,23)/t16-,17-,18-/m0/s1
InChIKeyGITAQGNGLWXMTE-BZSNNMDCSA-N
XLogP4.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-methyl-5-oxo-2-(13-oxotetradecyl)oxolane-3-carboxylic acid?
The IUPAC name of (2S,3S,4S)-4-methyl-5-oxo-2-(13-oxotetradecyl)oxolane-3-carboxylic acid (CID 139583310) is (2S,3S,4S)-4-methyl-5-oxo-2-(13-oxotetradecyl)oxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-4-methyl-5-oxo-2-(13-oxotetradecyl)oxolane-3-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-4-methyl-5-oxo-2-(13-oxotetradecyl)oxolane-3-carboxylic acid is CC(=O)CCCCCCCCCCCC[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-(13-oxotetradecyl)oxolane-3-carboxylic acid?
The InChIKey is GITAQGNGLWXMTE-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H34O5/c1-15(21)13-11-9-7-5-3-4-6-8-10-12-14-17-18(19(22)23)16(2)20(24)25-17/h16-18H,3-14H2,1-2H3,(H,22,23)/t16-,17-,18-/m0/s1.
What are the key properties of (2S,3S,4S)-4-methyl-5-oxo-2-(13-oxotetradecyl)oxolane-3-carboxylic acid?
(2S,3S,4S)-4-methyl-5-oxo-2-(13-oxotetradecyl)oxolane-3-carboxylic acid has a molecular weight of 354.49 g/mol, XLogP of 4.52, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-methyl-5-oxo-2-(13-oxotetradecyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 139583310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).