(2S)-4-methyl-5-oxo-2-pentadecyl-2H-furan-3-carboxylic acid

C21H36O4 — CID 132578553

IUPAC(2S)-4-methyl-5-oxo-2-pentadecyl-2H-furan-3-carboxylic acid
SMILESCCCCCCCCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O
InChIInChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-19(20(22)23)17(2)21(24)25-18/h18H,3-16H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeySYVOXIHVISVSED-SFHVURJKSA-N
MW352.52 g/mol
LogP5.79
Rot. Bonds15

About (2S)-4-methyl-5-oxo-2-pentadecyl-2H-furan-3-carboxylic acid

(2S)-4-methyl-5-oxo-2-pentadecyl-2H-furan-3-carboxylic acid (PubChem CID 132578553) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is (2S)-4-methyl-5-oxo-2-pentadecyl-2H-furan-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-methyl-5-oxo-2-pentadecyl-2H-furan-3-carboxylic acid
PubChem CID132578553
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name(2S)-4-methyl-5-oxo-2-pentadecyl-2H-furan-3-carboxylic acid
SMILESCCCCCCCCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O
InChIInChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-19(20(22)23)17(2)21(24)25-18/h18H,3-16H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeySYVOXIHVISVSED-SFHVURJKSA-N
XLogP5.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.79
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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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-5-oxo-2-pentadecyl-2H-furan-3-carboxylic acid?
The IUPAC name of (2S)-4-methyl-5-oxo-2-pentadecyl-2H-furan-3-carboxylic acid (CID 132578553) is (2S)-4-methyl-5-oxo-2-pentadecyl-2H-furan-3-carboxylic acid.
What is the SMILES notation for (2S)-4-methyl-5-oxo-2-pentadecyl-2H-furan-3-carboxylic acid?
The canonical SMILES for (2S)-4-methyl-5-oxo-2-pentadecyl-2H-furan-3-carboxylic acid is CCCCCCCCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O.
What is the InChIKey of (2S)-4-methyl-5-oxo-2-pentadecyl-2H-furan-3-carboxylic acid?
The InChIKey is SYVOXIHVISVSED-SFHVURJKSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-19(20(22)23)17(2)21(24)25-18/h18H,3-16H2,1-2H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-4-methyl-5-oxo-2-pentadecyl-2H-furan-3-carboxylic acid?
(2S)-4-methyl-5-oxo-2-pentadecyl-2H-furan-3-carboxylic acid has a molecular weight of 352.52 g/mol, XLogP of 5.79, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-5-oxo-2-pentadecyl-2H-furan-3-carboxylic acid is sourced from PubChem (CID 132578553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).