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

C25H34O2 — CID 70633151

IUPAC4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one
SMILESCC(C)C1=CC(=Cc2cc(C(C)C)c(O)c(C(C)C)c2)C=C(C(C)C)C1=O
InChIInChI=1S/C25H34O2/c1-14(2)20-10-18(11-21(15(3)4)24(20)26)9-19-12-22(16(5)6)25(27)23(13-19)17(7)8/h9-17,26H,1-8H3
InChIKeyGIMINXGGIPKUNO-UHFFFAOYSA-N
MW366.55 g/mol
LogP6.77
Rot. Bonds5

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

4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one (PubChem CID 70633151) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is 4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one
PubChem CID70633151
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one
SMILESCC(C)C1=CC(=Cc2cc(C(C)C)c(O)c(C(C)C)c2)C=C(C(C)C)C1=O
InChIInChI=1S/C25H34O2/c1-14(2)20-10-18(11-21(15(3)4)24(20)26)9-19-12-22(16(5)6)25(27)23(13-19)17(7)8/h9-17,26H,1-8H3
InChIKeyGIMINXGGIPKUNO-UHFFFAOYSA-N
XLogP6.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 56.77
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-3,5-di(propan-2-yl)phenyl]methylidene]-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one (CID 70633151) is 4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one is CC(C)C1=CC(=Cc2cc(C(C)C)c(O)c(C(C)C)c2)C=C(C(C)C)C1=O.
What is the InChIKey of 4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one?
The InChIKey is GIMINXGGIPKUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O2/c1-14(2)20-10-18(11-21(15(3)4)24(20)26)9-19-12-22(16(5)6)25(27)23(13-19)17(7)8/h9-17,26H,1-8H3.
What are the key properties of 4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one?
4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one has a molecular weight of 366.55 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 70633151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).