5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one

C15H18O4 — CID 90915531

IUPAC5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one
SMILESCC1=CC(=O)OC1=CC1(O)C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C15H18O4/c1-9-5-13(17)19-12(9)8-15(18)10(2)6-11(16)7-14(15,3)4/h5-6,8,18H,7H2,1-4H3
InChIKeySOTHFYJFEYFTOL-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.05
Rot. Bonds1

About 5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one

5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one (PubChem CID 90915531) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one.

Molecular Properties

Compound Name5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one
PubChem CID90915531
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one
SMILESCC1=CC(=O)OC1=CC1(O)C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C15H18O4/c1-9-5-13(17)19-12(9)8-15(18)10(2)6-11(16)7-14(15,3)4/h5-6,8,18H,7H2,1-4H3
InChIKeySOTHFYJFEYFTOL-UHFFFAOYSA-N
XLogP2.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one with MolForge

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Related Compounds

Abscisic Acid
CID 5280896
(+/-)-Abscisic acid
CID 5375199
(2E,4E)-5-(1-Hydroxy-2,6,6-Trimethyl-4-Oxocyclohex-2-En-1-Yl)-3-Methylpenta-2,4-Dienoic Acid
CID 5375200
(S)-(+)-abscisic acid
CID 5702609
(-)-Abscisic acid
CID 643732
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 7251168
5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid
CID 287291
(R)-2-trans-abscisic acid
CID 636693
Abscisic acid methylester
CID 15608923
(2Z,4E)-methyl 5-((S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
CID 10084943
2-cis-Abscisate
CID 24798705
(5Z)-5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one
CID 118721169

Frequently Asked Questions

What is the IUPAC name of 5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one?
The IUPAC name of 5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one (CID 90915531) is 5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one.
What is the SMILES notation for 5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one?
The canonical SMILES for 5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one is CC1=CC(=O)OC1=CC1(O)C(C)=CC(=O)CC1(C)C.
What is the InChIKey of 5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one?
The InChIKey is SOTHFYJFEYFTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-9-5-13(17)19-12(9)8-15(18)10(2)6-11(16)7-14(15,3)4/h5-6,8,18H,7H2,1-4H3.
What are the key properties of 5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one?
5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one has a molecular weight of 262.31 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one is sourced from PubChem (CID 90915531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).