(2S)-2-but-3-enyl-4-propyl-2H-furan-5-one

C11H16O2 — CID 139584592

IUPAC(2S)-2-but-3-enyl-4-propyl-2H-furan-5-one
SMILESC=CCC[C@H]1C=C(CCC)C(=O)O1
InChIInChI=1S/C11H16O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3,8,10H,1,4-7H2,2H3/t10-/m0/s1
InChIKeyJHWHCAIRIWJSNW-JTQLQIEISA-N
MW180.25 g/mol
LogP2.60
Rot. Bonds5

About (2S)-2-but-3-enyl-4-propyl-2H-furan-5-one

(2S)-2-but-3-enyl-4-propyl-2H-furan-5-one (PubChem CID 139584592) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (2S)-2-but-3-enyl-4-propyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-but-3-enyl-4-propyl-2H-furan-5-one
PubChem CID139584592
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(2S)-2-but-3-enyl-4-propyl-2H-furan-5-one
SMILESC=CCC[C@H]1C=C(CCC)C(=O)O1
InChIInChI=1S/C11H16O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3,8,10H,1,4-7H2,2H3/t10-/m0/s1
InChIKeyJHWHCAIRIWJSNW-JTQLQIEISA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-but-3-enyl-4-propyl-2H-furan-5-one?
The IUPAC name of (2S)-2-but-3-enyl-4-propyl-2H-furan-5-one (CID 139584592) is (2S)-2-but-3-enyl-4-propyl-2H-furan-5-one.
What is the SMILES notation for (2S)-2-but-3-enyl-4-propyl-2H-furan-5-one?
The canonical SMILES for (2S)-2-but-3-enyl-4-propyl-2H-furan-5-one is C=CCC[C@H]1C=C(CCC)C(=O)O1.
What is the InChIKey of (2S)-2-but-3-enyl-4-propyl-2H-furan-5-one?
The InChIKey is JHWHCAIRIWJSNW-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3,8,10H,1,4-7H2,2H3/t10-/m0/s1.
What are the key properties of (2S)-2-but-3-enyl-4-propyl-2H-furan-5-one?
(2S)-2-but-3-enyl-4-propyl-2H-furan-5-one has a molecular weight of 180.25 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-but-3-enyl-4-propyl-2H-furan-5-one is sourced from PubChem (CID 139584592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).