4-[[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylidene]-2-methyl-6-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,5-dien-1-one

C31H46O2 — CID 54015757

IUPAC4-[[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylidene]-2-methyl-6-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,5-dien-1-one
SMILESCC1=CC(=Cc2cc(C)c(O)c(C(C)(C)CC(C)(C)C)c2)C=C(C(C)(C)CC(C)(C)C)C1=O
InChIInChI=1S/C31H46O2/c1-20-13-22(16-24(26(20)32)30(9,10)18-28(3,4)5)15-23-14-21(2)27(33)25(17-23)31(11,12)19-29(6,7)8/h13-17,32H,18-19H2,1-12H3
InChIKeyKVMYIMZDMRWMTE-UHFFFAOYSA-N
MW450.71 g/mol
LogP8.72
Rot. Bonds5

About 4-[[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylidene]-2-methyl-6-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,5-dien-1-one

4-[[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylidene]-2-methyl-6-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,5-dien-1-one (PubChem CID 54015757) has the molecular formula C31H46O2 and a molecular weight of 450.71 g/mol. Its IUPAC name is 4-[[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylidene]-2-methyl-6-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylidene]-2-methyl-6-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,5-dien-1-one
PubChem CID54015757
Molecular FormulaC31H46O2
Molecular Weight450.71 g/mol
Exact Mass450.35
IUPAC Name4-[[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylidene]-2-methyl-6-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,5-dien-1-one
SMILESCC1=CC(=Cc2cc(C)c(O)c(C(C)(C)CC(C)(C)C)c2)C=C(C(C)(C)CC(C)(C)C)C1=O
InChIInChI=1S/C31H46O2/c1-20-13-22(16-24(26(20)32)30(9,10)18-28(3,4)5)15-23-14-21(2)27(33)25(17-23)31(11,12)19-29(6,7)8/h13-17,32H,18-19H2,1-12H3
InChIKeyKVMYIMZDMRWMTE-UHFFFAOYSA-N
XLogP8.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylidene]-2-methyl-6-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylidene]-2-methyl-6-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,5-dien-1-one (CID 54015757) is 4-[[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylidene]-2-methyl-6-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylidene]-2-methyl-6-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylidene]-2-methyl-6-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,5-dien-1-one is CC1=CC(=Cc2cc(C)c(O)c(C(C)(C)CC(C)(C)C)c2)C=C(C(C)(C)CC(C)(C)C)C1=O.
What is the InChIKey of 4-[[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylidene]-2-methyl-6-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,5-dien-1-one?
The InChIKey is KVMYIMZDMRWMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O2/c1-20-13-22(16-24(26(20)32)30(9,10)18-28(3,4)5)15-23-14-21(2)27(33)25(17-23)31(11,12)19-29(6,7)8/h13-17,32H,18-19H2,1-12H3.
What are the key properties of 4-[[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylidene]-2-methyl-6-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,5-dien-1-one?
4-[[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylidene]-2-methyl-6-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,5-dien-1-one has a molecular weight of 450.71 g/mol, XLogP of 8.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylidene]-2-methyl-6-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 54015757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).