(5Z)-5-[(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)methylidene]-4-methylfuran-2-one

C15H16O4 — CID 139588637

IUPAC(5Z)-5-[(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)methylidene]-4-methylfuran-2-one
SMILESCC1=CC(=O)O/C1=C\C1=C(C)C(=O)C(O)=CC1(C)C
InChIInChI=1S/C15H16O4/c1-8-5-13(17)19-12(8)6-10-9(2)14(18)11(16)7-15(10,3)4/h5-7,16H,1-4H3/b12-6-
InChIKeyAVVYIJCYSHRTLA-SDQBBNPISA-N
MW260.29 g/mol
LogP2.74
Rot. Bonds1

About (5Z)-5-[(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)methylidene]-4-methylfuran-2-one

(5Z)-5-[(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)methylidene]-4-methylfuran-2-one (PubChem CID 139588637) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (5Z)-5-[(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)methylidene]-4-methylfuran-2-one.

Molecular Properties

Compound Name(5Z)-5-[(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)methylidene]-4-methylfuran-2-one
PubChem CID139588637
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(5Z)-5-[(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)methylidene]-4-methylfuran-2-one
SMILESCC1=CC(=O)O/C1=C\C1=C(C)C(=O)C(O)=CC1(C)C
InChIInChI=1S/C15H16O4/c1-8-5-13(17)19-12(8)6-10-9(2)14(18)11(16)7-15(10,3)4/h5-7,16H,1-4H3/b12-6-
InChIKeyAVVYIJCYSHRTLA-SDQBBNPISA-N
XLogP2.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)methylidene]-4-methylfuran-2-one?
The IUPAC name of (5Z)-5-[(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)methylidene]-4-methylfuran-2-one (CID 139588637) is (5Z)-5-[(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)methylidene]-4-methylfuran-2-one.
What is the SMILES notation for (5Z)-5-[(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)methylidene]-4-methylfuran-2-one?
The canonical SMILES for (5Z)-5-[(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)methylidene]-4-methylfuran-2-one is CC1=CC(=O)O/C1=C\C1=C(C)C(=O)C(O)=CC1(C)C.
What is the InChIKey of (5Z)-5-[(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)methylidene]-4-methylfuran-2-one?
The InChIKey is AVVYIJCYSHRTLA-SDQBBNPISA-N. The full InChI is InChI=1S/C15H16O4/c1-8-5-13(17)19-12(8)6-10-9(2)14(18)11(16)7-15(10,3)4/h5-7,16H,1-4H3/b12-6-.
What are the key properties of (5Z)-5-[(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)methylidene]-4-methylfuran-2-one?
(5Z)-5-[(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)methylidene]-4-methylfuran-2-one has a molecular weight of 260.29 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)methylidene]-4-methylfuran-2-one is sourced from PubChem (CID 139588637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).