(6E)-6-[(E)-2-hydroxybut-2-enylidene]-4-methyl-5-methylideneoxan-2-one

C11H14O3 — CID 129272400

IUPAC(6E)-6-[(E)-2-hydroxybut-2-enylidene]-4-methyl-5-methylideneoxan-2-one
SMILESC=C1/C(=C\C(O)=C/C)OC(=O)CC1C
InChIInChI=1S/C11H14O3/c1-4-9(12)6-10-8(3)7(2)5-11(13)14-10/h4,6-7,12H,3,5H2,1-2H3/b9-4+,10-6+
InChIKeySDDYXJONWHBWCK-IPHTWBMMSA-N
MW194.23 g/mol
LogP2.47
Rot. Bonds1

About (6E)-6-[(E)-2-hydroxybut-2-enylidene]-4-methyl-5-methylideneoxan-2-one

(6E)-6-[(E)-2-hydroxybut-2-enylidene]-4-methyl-5-methylideneoxan-2-one (PubChem CID 129272400) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (6E)-6-[(E)-2-hydroxybut-2-enylidene]-4-methyl-5-methylideneoxan-2-one.

Molecular Properties

Compound Name(6E)-6-[(E)-2-hydroxybut-2-enylidene]-4-methyl-5-methylideneoxan-2-one
PubChem CID129272400
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(6E)-6-[(E)-2-hydroxybut-2-enylidene]-4-methyl-5-methylideneoxan-2-one
SMILESC=C1/C(=C\C(O)=C/C)OC(=O)CC1C
InChIInChI=1S/C11H14O3/c1-4-9(12)6-10-8(3)7(2)5-11(13)14-10/h4,6-7,12H,3,5H2,1-2H3/b9-4+,10-6+
InChIKeySDDYXJONWHBWCK-IPHTWBMMSA-N
XLogP2.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(E)-2-hydroxybut-2-enylidene]-4-methyl-5-methylideneoxan-2-one?
The IUPAC name of (6E)-6-[(E)-2-hydroxybut-2-enylidene]-4-methyl-5-methylideneoxan-2-one (CID 129272400) is (6E)-6-[(E)-2-hydroxybut-2-enylidene]-4-methyl-5-methylideneoxan-2-one.
What is the SMILES notation for (6E)-6-[(E)-2-hydroxybut-2-enylidene]-4-methyl-5-methylideneoxan-2-one?
The canonical SMILES for (6E)-6-[(E)-2-hydroxybut-2-enylidene]-4-methyl-5-methylideneoxan-2-one is C=C1/C(=C\C(O)=C/C)OC(=O)CC1C.
What is the InChIKey of (6E)-6-[(E)-2-hydroxybut-2-enylidene]-4-methyl-5-methylideneoxan-2-one?
The InChIKey is SDDYXJONWHBWCK-IPHTWBMMSA-N. The full InChI is InChI=1S/C11H14O3/c1-4-9(12)6-10-8(3)7(2)5-11(13)14-10/h4,6-7,12H,3,5H2,1-2H3/b9-4+,10-6+.
What are the key properties of (6E)-6-[(E)-2-hydroxybut-2-enylidene]-4-methyl-5-methylideneoxan-2-one?
(6E)-6-[(E)-2-hydroxybut-2-enylidene]-4-methyl-5-methylideneoxan-2-one has a molecular weight of 194.23 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(E)-2-hydroxybut-2-enylidene]-4-methyl-5-methylideneoxan-2-one is sourced from PubChem (CID 129272400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).