2-[(E,1S)-1-hydroxybut-2-enyl]-2H-furan-5-one

C8H10O3 — CID 10558823

IUPAC2-[(E,1S)-1-hydroxybut-2-enyl]-2H-furan-5-one
SMILESC/C=C/[C@H](O)C1C=CC(=O)O1
InChIInChI=1S/C8H10O3/c1-2-3-6(9)7-4-5-8(10)11-7/h2-7,9H,1H3/b3-2+/t6-,7?/m0/s1
InChIKeySMKPKIFBQCUYGS-PUIDQBPRSA-N
MW154.16 g/mol
LogP0.41
Rot. Bonds2

About 2-[(E,1S)-1-hydroxybut-2-enyl]-2H-furan-5-one

2-[(E,1S)-1-hydroxybut-2-enyl]-2H-furan-5-one (PubChem CID 10558823) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 2-[(E,1S)-1-hydroxybut-2-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-[(E,1S)-1-hydroxybut-2-enyl]-2H-furan-5-one
PubChem CID10558823
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name2-[(E,1S)-1-hydroxybut-2-enyl]-2H-furan-5-one
SMILESC/C=C/[C@H](O)C1C=CC(=O)O1
InChIInChI=1S/C8H10O3/c1-2-3-6(9)7-4-5-8(10)11-7/h2-7,9H,1H3/b3-2+/t6-,7?/m0/s1
InChIKeySMKPKIFBQCUYGS-PUIDQBPRSA-N
XLogP0.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.41
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 2-[(E,1S)-1-hydroxybut-2-enyl]-2H-furan-5-one?
The IUPAC name of 2-[(E,1S)-1-hydroxybut-2-enyl]-2H-furan-5-one (CID 10558823) is 2-[(E,1S)-1-hydroxybut-2-enyl]-2H-furan-5-one.
What is the SMILES notation for 2-[(E,1S)-1-hydroxybut-2-enyl]-2H-furan-5-one?
The canonical SMILES for 2-[(E,1S)-1-hydroxybut-2-enyl]-2H-furan-5-one is C/C=C/[C@H](O)C1C=CC(=O)O1.
What is the InChIKey of 2-[(E,1S)-1-hydroxybut-2-enyl]-2H-furan-5-one?
The InChIKey is SMKPKIFBQCUYGS-PUIDQBPRSA-N. The full InChI is InChI=1S/C8H10O3/c1-2-3-6(9)7-4-5-8(10)11-7/h2-7,9H,1H3/b3-2+/t6-,7?/m0/s1.
What are the key properties of 2-[(E,1S)-1-hydroxybut-2-enyl]-2H-furan-5-one?
2-[(E,1S)-1-hydroxybut-2-enyl]-2H-furan-5-one has a molecular weight of 154.16 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,1S)-1-hydroxybut-2-enyl]-2H-furan-5-one is sourced from PubChem (CID 10558823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).