4-[(2S)-2-hydroxypropyl]-3-[(E)-3-oxobut-1-enyl]-2H-furan-5-one

C11H14O4 — CID 170989536

IUPAC4-[(2S)-2-hydroxypropyl]-3-[(E)-3-oxobut-1-enyl]-2H-furan-5-one
SMILESCC(=O)/C=C/C1=C(C[C@H](C)O)C(=O)OC1
InChIInChI=1S/C11H14O4/c1-7(12)3-4-9-6-15-11(14)10(9)5-8(2)13/h3-4,8,13H,5-6H2,1-2H3/b4-3+/t8-/m0/s1
InChIKeyCZSPWPWRUMZVCH-RTMURIBGSA-N
MW210.23 g/mol
LogP0.76
Rot. Bonds4

About 4-[(2S)-2-hydroxypropyl]-3-[(E)-3-oxobut-1-enyl]-2H-furan-5-one

4-[(2S)-2-hydroxypropyl]-3-[(E)-3-oxobut-1-enyl]-2H-furan-5-one (PubChem CID 170989536) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxypropyl]-3-[(E)-3-oxobut-1-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[(2S)-2-hydroxypropyl]-3-[(E)-3-oxobut-1-enyl]-2H-furan-5-one
PubChem CID170989536
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name4-[(2S)-2-hydroxypropyl]-3-[(E)-3-oxobut-1-enyl]-2H-furan-5-one
SMILESCC(=O)/C=C/C1=C(C[C@H](C)O)C(=O)OC1
InChIInChI=1S/C11H14O4/c1-7(12)3-4-9-6-15-11(14)10(9)5-8(2)13/h3-4,8,13H,5-6H2,1-2H3/b4-3+/t8-/m0/s1
InChIKeyCZSPWPWRUMZVCH-RTMURIBGSA-N
XLogP0.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxypropyl]-3-[(E)-3-oxobut-1-enyl]-2H-furan-5-one?
The IUPAC name of 4-[(2S)-2-hydroxypropyl]-3-[(E)-3-oxobut-1-enyl]-2H-furan-5-one (CID 170989536) is 4-[(2S)-2-hydroxypropyl]-3-[(E)-3-oxobut-1-enyl]-2H-furan-5-one.
What is the SMILES notation for 4-[(2S)-2-hydroxypropyl]-3-[(E)-3-oxobut-1-enyl]-2H-furan-5-one?
The canonical SMILES for 4-[(2S)-2-hydroxypropyl]-3-[(E)-3-oxobut-1-enyl]-2H-furan-5-one is CC(=O)/C=C/C1=C(C[C@H](C)O)C(=O)OC1.
What is the InChIKey of 4-[(2S)-2-hydroxypropyl]-3-[(E)-3-oxobut-1-enyl]-2H-furan-5-one?
The InChIKey is CZSPWPWRUMZVCH-RTMURIBGSA-N. The full InChI is InChI=1S/C11H14O4/c1-7(12)3-4-9-6-15-11(14)10(9)5-8(2)13/h3-4,8,13H,5-6H2,1-2H3/b4-3+/t8-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxypropyl]-3-[(E)-3-oxobut-1-enyl]-2H-furan-5-one?
4-[(2S)-2-hydroxypropyl]-3-[(E)-3-oxobut-1-enyl]-2H-furan-5-one has a molecular weight of 210.23 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxypropyl]-3-[(E)-3-oxobut-1-enyl]-2H-furan-5-one is sourced from PubChem (CID 170989536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).