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

C15H18O4 — CID 118721169

IUPAC(5Z)-5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one
SMILESCC1=CC(=O)O/C1=C\C1(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/b12-8-
InChIKeySOTHFYJFEYFTOL-WQLSENKSSA-N
MW262.31 g/mol
LogP2.05
Rot. Bonds1

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

(5Z)-5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one (PubChem CID 118721169) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (5Z)-5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one.

Molecular Properties

Compound Name(5Z)-5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one
PubChem CID118721169
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(5Z)-5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one
SMILESCC1=CC(=O)O/C1=C\C1(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/b12-8-
InChIKeySOTHFYJFEYFTOL-WQLSENKSSA-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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one?
The IUPAC name of (5Z)-5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one (CID 118721169) is (5Z)-5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one.
What is the SMILES notation for (5Z)-5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one?
The canonical SMILES for (5Z)-5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one is CC1=CC(=O)O/C1=C\C1(O)C(C)=CC(=O)CC1(C)C.
What is the InChIKey of (5Z)-5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one?
The InChIKey is SOTHFYJFEYFTOL-WQLSENKSSA-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/b12-8-.
What are the key properties of (5Z)-5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one?
(5Z)-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 (5Z)-5-[(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)methylidene]-4-methylfuran-2-one is sourced from PubChem (CID 118721169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).