(2E)-3-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)-5,5-dimethylcyclohex-3-en-1-one

C16H20O4 — CID 138961452

IUPAC(2E)-3-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)-5,5-dimethylcyclohex-3-en-1-one
SMILESCC1(C)C=C(O)/C(=C2\C(=O)CC(C)(C)C=C2O)C(=O)C1
InChIInChI=1S/C16H20O4/c1-15(2)5-9(17)13(10(18)6-15)14-11(19)7-16(3,4)8-12(14)20/h5,7,17,19H,6,8H2,1-4H3/b14-13+
InChIKeyGQNFPEOMXUUJMS-BUHFOSPRSA-N
MW276.33 g/mol
LogP3.16
Rot. Bonds

About (2E)-3-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)-5,5-dimethylcyclohex-3-en-1-one

(2E)-3-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)-5,5-dimethylcyclohex-3-en-1-one (PubChem CID 138961452) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (2E)-3-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)-5,5-dimethylcyclohex-3-en-1-one.

Molecular Properties

Compound Name(2E)-3-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)-5,5-dimethylcyclohex-3-en-1-one
PubChem CID138961452
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(2E)-3-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)-5,5-dimethylcyclohex-3-en-1-one
SMILESCC1(C)C=C(O)/C(=C2\C(=O)CC(C)(C)C=C2O)C(=O)C1
InChIInChI=1S/C16H20O4/c1-15(2)5-9(17)13(10(18)6-15)14-11(19)7-16(3,4)8-12(14)20/h5,7,17,19H,6,8H2,1-4H3/b14-13+
InChIKeyGQNFPEOMXUUJMS-BUHFOSPRSA-N
XLogP3.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-3-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)-5,5-dimethylcyclohex-3-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-iodo-4,4-dimethylcyclopent-2-en-1-one
CID 22002644
3-ethoxy-5,5-dimethylcyclohex-3-ene-1,2-dione
CID 54369437
6-hydroxyspiro[2.4]hept-6-en-5-one
CID 178156298
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 3970046
(3S)-4-(3,3-dimethyl-5-oxocyclopenten-1-yl)-3-methylbutanal
CID 10607862
2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane
CID 143210953
3,5,5-trimethyl-2-nitrocyclohexa-1,3-dien-1-ol
CID 78069449
(4R)-4-hydroxy-2-(hydroxymethyl)-4-methylcyclopent-2-en-1-one
CID 130643878
3-hydroxy-5,5-dimethyl-2-(3-methylthiadiazol-3-ium-5-yl)cyclohex-2-en-1-one
CID 135508587
2-amino-3-hydroxy-4,4-dimethylcyclopent-2-en-1-one
CID 20726508
7,7-dimethyl-1,2,3,6-tetrahydroazulen-5-one
CID 123703518
3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2,6,6-trimethyl-1-phenyl-5,7-dihydroindol-4-one
CID 3088568

Frequently Asked Questions

What is the IUPAC name of (2E)-3-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)-5,5-dimethylcyclohex-3-en-1-one?
The IUPAC name of (2E)-3-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)-5,5-dimethylcyclohex-3-en-1-one (CID 138961452) is (2E)-3-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)-5,5-dimethylcyclohex-3-en-1-one.
What is the SMILES notation for (2E)-3-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)-5,5-dimethylcyclohex-3-en-1-one?
The canonical SMILES for (2E)-3-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)-5,5-dimethylcyclohex-3-en-1-one is CC1(C)C=C(O)/C(=C2\C(=O)CC(C)(C)C=C2O)C(=O)C1.
What is the InChIKey of (2E)-3-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)-5,5-dimethylcyclohex-3-en-1-one?
The InChIKey is GQNFPEOMXUUJMS-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H20O4/c1-15(2)5-9(17)13(10(18)6-15)14-11(19)7-16(3,4)8-12(14)20/h5,7,17,19H,6,8H2,1-4H3/b14-13+.
What are the key properties of (2E)-3-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)-5,5-dimethylcyclohex-3-en-1-one?
(2E)-3-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)-5,5-dimethylcyclohex-3-en-1-one has a molecular weight of 276.33 g/mol, XLogP of 3.16, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-hydroxy-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-2-en-1-ylidene)-5,5-dimethylcyclohex-3-en-1-one is sourced from PubChem (CID 138961452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).