(2S)-4-[(E)-but-2-enyl]-3-hydroxy-2-methyl-2H-furan-5-one

C9H12O3 — CID 54708429

IUPAC(2S)-4-[(E)-but-2-enyl]-3-hydroxy-2-methyl-2H-furan-5-one
SMILESC/C=C/CC1=C(O)[C@H](C)OC1=O
InChIInChI=1S/C9H12O3/c1-3-4-5-7-8(10)6(2)12-9(7)11/h3-4,6,10H,5H2,1-2H3/b4-3+/t6-/m0/s1
InChIKeySFNAUUDDKNUPNV-YUDCMIJISA-N
MW168.19 g/mol
LogP1.71
Rot. Bonds2

About (2S)-4-[(E)-but-2-enyl]-3-hydroxy-2-methyl-2H-furan-5-one

(2S)-4-[(E)-but-2-enyl]-3-hydroxy-2-methyl-2H-furan-5-one (PubChem CID 54708429) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (2S)-4-[(E)-but-2-enyl]-3-hydroxy-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(E)-but-2-enyl]-3-hydroxy-2-methyl-2H-furan-5-one
PubChem CID54708429
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(2S)-4-[(E)-but-2-enyl]-3-hydroxy-2-methyl-2H-furan-5-one
SMILESC/C=C/CC1=C(O)[C@H](C)OC1=O
InChIInChI=1S/C9H12O3/c1-3-4-5-7-8(10)6(2)12-9(7)11/h3-4,6,10H,5H2,1-2H3/b4-3+/t6-/m0/s1
InChIKeySFNAUUDDKNUPNV-YUDCMIJISA-N
XLogP1.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-4-[(E)-but-2-enyl]-3-hydroxy-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(E)-but-2-enyl]-3-hydroxy-2-methyl-2H-furan-5-one (CID 54708429) is (2S)-4-[(E)-but-2-enyl]-3-hydroxy-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(E)-but-2-enyl]-3-hydroxy-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(E)-but-2-enyl]-3-hydroxy-2-methyl-2H-furan-5-one is C/C=C/CC1=C(O)[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-[(E)-but-2-enyl]-3-hydroxy-2-methyl-2H-furan-5-one?
The InChIKey is SFNAUUDDKNUPNV-YUDCMIJISA-N. The full InChI is InChI=1S/C9H12O3/c1-3-4-5-7-8(10)6(2)12-9(7)11/h3-4,6,10H,5H2,1-2H3/b4-3+/t6-/m0/s1.
What are the key properties of (2S)-4-[(E)-but-2-enyl]-3-hydroxy-2-methyl-2H-furan-5-one?
(2S)-4-[(E)-but-2-enyl]-3-hydroxy-2-methyl-2H-furan-5-one has a molecular weight of 168.19 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(E)-but-2-enyl]-3-hydroxy-2-methyl-2H-furan-5-one is sourced from PubChem (CID 54708429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).