(2S)-2-methyl-4-(3-oxooctyl)-2H-furan-5-one

C13H20O3 — CID 71353666

IUPAC(2S)-2-methyl-4-(3-oxooctyl)-2H-furan-5-one
SMILESCCCCCC(=O)CCC1=C[C@H](C)OC1=O
InChIInChI=1S/C13H20O3/c1-3-4-5-6-12(14)8-7-11-9-10(2)16-13(11)15/h9-10H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyWBTHLYPDLXGDBM-JTQLQIEISA-N
MW224.30 g/mol
LogP2.79
Rot. Bonds7

About (2S)-2-methyl-4-(3-oxooctyl)-2H-furan-5-one

(2S)-2-methyl-4-(3-oxooctyl)-2H-furan-5-one (PubChem CID 71353666) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2S)-2-methyl-4-(3-oxooctyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-(3-oxooctyl)-2H-furan-5-one
PubChem CID71353666
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2S)-2-methyl-4-(3-oxooctyl)-2H-furan-5-one
SMILESCCCCCC(=O)CCC1=C[C@H](C)OC1=O
InChIInChI=1S/C13H20O3/c1-3-4-5-6-12(14)8-7-11-9-10(2)16-13(11)15/h9-10H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyWBTHLYPDLXGDBM-JTQLQIEISA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
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)-2-methyl-4-(3-oxooctyl)-2H-furan-5-one?
The IUPAC name of (2S)-2-methyl-4-(3-oxooctyl)-2H-furan-5-one (CID 71353666) is (2S)-2-methyl-4-(3-oxooctyl)-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methyl-4-(3-oxooctyl)-2H-furan-5-one?
The canonical SMILES for (2S)-2-methyl-4-(3-oxooctyl)-2H-furan-5-one is CCCCCC(=O)CCC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-2-methyl-4-(3-oxooctyl)-2H-furan-5-one?
The InChIKey is WBTHLYPDLXGDBM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20O3/c1-3-4-5-6-12(14)8-7-11-9-10(2)16-13(11)15/h9-10H,3-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-methyl-4-(3-oxooctyl)-2H-furan-5-one?
(2S)-2-methyl-4-(3-oxooctyl)-2H-furan-5-one has a molecular weight of 224.30 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-(3-oxooctyl)-2H-furan-5-one is sourced from PubChem (CID 71353666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).