(2S)-2-but-3-enyl-4-(1-hydroxypropyl)-2H-furan-5-one

C11H16O3 — CID 146683487

IUPAC(2S)-2-but-3-enyl-4-(1-hydroxypropyl)-2H-furan-5-one
SMILESC=CCC[C@H]1C=C(C(O)CC)C(=O)O1
InChIInChI=1S/C11H16O3/c1-3-5-6-8-7-9(10(12)4-2)11(13)14-8/h3,7-8,10,12H,1,4-6H2,2H3/t8-,10?/m0/s1
InChIKeyHGZDGKOKKUFJII-PEHGTWAWSA-N
MW196.25 g/mol
LogP1.58
Rot. Bonds5

About (2S)-2-but-3-enyl-4-(1-hydroxypropyl)-2H-furan-5-one

(2S)-2-but-3-enyl-4-(1-hydroxypropyl)-2H-furan-5-one (PubChem CID 146683487) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (2S)-2-but-3-enyl-4-(1-hydroxypropyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-but-3-enyl-4-(1-hydroxypropyl)-2H-furan-5-one
PubChem CID146683487
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(2S)-2-but-3-enyl-4-(1-hydroxypropyl)-2H-furan-5-one
SMILESC=CCC[C@H]1C=C(C(O)CC)C(=O)O1
InChIInChI=1S/C11H16O3/c1-3-5-6-8-7-9(10(12)4-2)11(13)14-8/h3,7-8,10,12H,1,4-6H2,2H3/t8-,10?/m0/s1
InChIKeyHGZDGKOKKUFJII-PEHGTWAWSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Carboxymethyl-3-methylbut-2-en-1,4-olide
CID 97808
3-epi-Waol A
CID 101894909
(3E,4S,5S)-3-dodec-11-enylidene-4-hydroxy-5-methyloxolan-2-one
CID 101028451
Waol A FD-211
CID 10354084
Harzianolide
CID 15719532
(3Z,4S,5R)-3-dodec-11-enylidene-4-hydroxy-5-methyloxolan-2-one
CID 11219742
Theissenolactone C
CID 56593440
tan-2483A
CID 9859151
(3E,4S,5S)-3-decylidene-4-hydroxy-5-methyloxolan-2-one
CID 102531316
(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
CID 24799148
Methyl 5-hydroxycyclopent-1-ene-1-carboxylate
CID 11607928
(2R,3R,7R,7aR)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-5-one
CID 56593441

Frequently Asked Questions

What is the IUPAC name of (2S)-2-but-3-enyl-4-(1-hydroxypropyl)-2H-furan-5-one?
The IUPAC name of (2S)-2-but-3-enyl-4-(1-hydroxypropyl)-2H-furan-5-one (CID 146683487) is (2S)-2-but-3-enyl-4-(1-hydroxypropyl)-2H-furan-5-one.
What is the SMILES notation for (2S)-2-but-3-enyl-4-(1-hydroxypropyl)-2H-furan-5-one?
The canonical SMILES for (2S)-2-but-3-enyl-4-(1-hydroxypropyl)-2H-furan-5-one is C=CCC[C@H]1C=C(C(O)CC)C(=O)O1.
What is the InChIKey of (2S)-2-but-3-enyl-4-(1-hydroxypropyl)-2H-furan-5-one?
The InChIKey is HGZDGKOKKUFJII-PEHGTWAWSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-5-6-8-7-9(10(12)4-2)11(13)14-8/h3,7-8,10,12H,1,4-6H2,2H3/t8-,10?/m0/s1.
What are the key properties of (2S)-2-but-3-enyl-4-(1-hydroxypropyl)-2H-furan-5-one?
(2S)-2-but-3-enyl-4-(1-hydroxypropyl)-2H-furan-5-one has a molecular weight of 196.25 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-but-3-enyl-4-(1-hydroxypropyl)-2H-furan-5-one is sourced from PubChem (CID 146683487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).