3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one

C11H14O3 — CID 169491582

IUPAC3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one
SMILESC/C=C/C1=C(/C=C/[C@H](C)O)COC1=O
InChIInChI=1S/C11H14O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-6,8,12H,7H2,1-2H3/b4-3+,6-5+/t8-/m0/s1
InChIKeyYMVSQSLGMRTXPS-YNAPYJBPSA-N
MW194.23 g/mol
LogP1.35
Rot. Bonds3

About 3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one

3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one (PubChem CID 169491582) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one
PubChem CID169491582
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one
SMILESC/C=C/C1=C(/C=C/[C@H](C)O)COC1=O
InChIInChI=1S/C11H14O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-6,8,12H,7H2,1-2H3/b4-3+,6-5+/t8-/m0/s1
InChIKeyYMVSQSLGMRTXPS-YNAPYJBPSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(E,3R)-3-hydroxybut-1-enyl]-4-(2-oxopropyl)-2H-furan-5-one
CID 170989534
3-[(1R)-1-hydroxyethyl]-4-[(1E,3E)-penta-1,3-dienyl]-2H-furan-5-one
CID 163039644
4-ethenyl-3-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-2H-furan-5-one
CID 126723300
5-[(Z)-but-2-en-2-yl]-3-ethenyl-6-methyl-4-[(Z)-prop-1-enyl]-2H-pyran;ethane
CID 142104561
3-hydroxy-4-(methyliminomethyl)-2H-furan-5-one
CID 135604536
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
1-[5-ethenyl-4-[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-2-yl]-2-methylpropan-1-one
CID 163241797
(2R)-4-(furan-2-yl)but-3-en-2-ol
CID 131876668
5-methyl-4-[(Z)-prop-1-enyl]-2,3-dihydropyran-6-one
CID 139354471
1-[4,5-bis[(Z)-prop-1-enyl]-2,3-dihydro-1H-pyrrol-2-yl]-2-methylpropan-1-one
CID 163241834
(E)-5-methylhex-3-en-2-ol
CID 11251985
(Z,2R)-5-methylhex-3-en-2-ol
CID 89011913

Frequently Asked Questions

What is the IUPAC name of 3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one?
The IUPAC name of 3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one (CID 169491582) is 3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one?
The canonical SMILES for 3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one is C/C=C/C1=C(/C=C/[C@H](C)O)COC1=O.
What is the InChIKey of 3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one?
The InChIKey is YMVSQSLGMRTXPS-YNAPYJBPSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-6,8,12H,7H2,1-2H3/b4-3+,6-5+/t8-/m0/s1.
What are the key properties of 3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one?
3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one has a molecular weight of 194.23 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one is sourced from PubChem (CID 169491582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).