(5Z)-5-[(3S)-3-hydroxybutylidene]-3-propylfuran-2-one

C11H16O3 — CID 156581211

IUPAC(5Z)-5-[(3S)-3-hydroxybutylidene]-3-propylfuran-2-one
SMILESCCCC1=C/C(=C/C[C@H](C)O)OC1=O
InChIInChI=1S/C11H16O3/c1-3-4-9-7-10(14-11(9)13)6-5-8(2)12/h6-8,12H,3-5H2,1-2H3/b10-6-/t8-/m0/s1
InChIKeyTYBSHRBWMSUCMG-KZSPTFSBSA-N
MW196.25 g/mol
LogP1.92
Rot. Bonds4

About (5Z)-5-[(3S)-3-hydroxybutylidene]-3-propylfuran-2-one

(5Z)-5-[(3S)-3-hydroxybutylidene]-3-propylfuran-2-one (PubChem CID 156581211) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (5Z)-5-[(3S)-3-hydroxybutylidene]-3-propylfuran-2-one.

Molecular Properties

Compound Name(5Z)-5-[(3S)-3-hydroxybutylidene]-3-propylfuran-2-one
PubChem CID156581211
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(5Z)-5-[(3S)-3-hydroxybutylidene]-3-propylfuran-2-one
SMILESCCCC1=C/C(=C/C[C@H](C)O)OC1=O
InChIInChI=1S/C11H16O3/c1-3-4-9-7-10(14-11(9)13)6-5-8(2)12/h6-8,12H,3-5H2,1-2H3/b10-6-/t8-/m0/s1
InChIKeyTYBSHRBWMSUCMG-KZSPTFSBSA-N
XLogP1.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3S)-3-hydroxybutylidene]-3-propylfuran-2-one?
The IUPAC name of (5Z)-5-[(3S)-3-hydroxybutylidene]-3-propylfuran-2-one (CID 156581211) is (5Z)-5-[(3S)-3-hydroxybutylidene]-3-propylfuran-2-one.
What is the SMILES notation for (5Z)-5-[(3S)-3-hydroxybutylidene]-3-propylfuran-2-one?
The canonical SMILES for (5Z)-5-[(3S)-3-hydroxybutylidene]-3-propylfuran-2-one is CCCC1=C/C(=C/C[C@H](C)O)OC1=O.
What is the InChIKey of (5Z)-5-[(3S)-3-hydroxybutylidene]-3-propylfuran-2-one?
The InChIKey is TYBSHRBWMSUCMG-KZSPTFSBSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-9-7-10(14-11(9)13)6-5-8(2)12/h6-8,12H,3-5H2,1-2H3/b10-6-/t8-/m0/s1.
What are the key properties of (5Z)-5-[(3S)-3-hydroxybutylidene]-3-propylfuran-2-one?
(5Z)-5-[(3S)-3-hydroxybutylidene]-3-propylfuran-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3S)-3-hydroxybutylidene]-3-propylfuran-2-one is sourced from PubChem (CID 156581211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).