2-[hydroxy(phenyl)methylidene]-5,5-bis[(2-methylpropan-2-yl)oxy]cyclohex-3-en-1-one

C21H28O4 — CID 175044376

IUPAC2-[hydroxy(phenyl)methylidene]-5,5-bis[(2-methylpropan-2-yl)oxy]cyclohex-3-en-1-one
SMILESCC(C)(C)OC1(OC(C)(C)C)C=CC(=C(O)c2ccccc2)C(=O)C1
InChIInChI=1S/C21H28O4/c1-19(2,3)24-21(25-20(4,5)6)13-12-16(17(22)14-21)18(23)15-10-8-7-9-11-15/h7-13,23H,14H2,1-6H3
InChIKeyRXHLDRDVMGDQDU-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.81
Rot. Bonds3

About 2-[hydroxy(phenyl)methylidene]-5,5-bis[(2-methylpropan-2-yl)oxy]cyclohex-3-en-1-one

2-[hydroxy(phenyl)methylidene]-5,5-bis[(2-methylpropan-2-yl)oxy]cyclohex-3-en-1-one (PubChem CID 175044376) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-[hydroxy(phenyl)methylidene]-5,5-bis[(2-methylpropan-2-yl)oxy]cyclohex-3-en-1-one.

Molecular Properties

Compound Name2-[hydroxy(phenyl)methylidene]-5,5-bis[(2-methylpropan-2-yl)oxy]cyclohex-3-en-1-one
PubChem CID175044376
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name2-[hydroxy(phenyl)methylidene]-5,5-bis[(2-methylpropan-2-yl)oxy]cyclohex-3-en-1-one
SMILESCC(C)(C)OC1(OC(C)(C)C)C=CC(=C(O)c2ccccc2)C(=O)C1
InChIInChI=1S/C21H28O4/c1-19(2,3)24-21(25-20(4,5)6)13-12-16(17(22)14-21)18(23)15-10-8-7-9-11-15/h7-13,23H,14H2,1-6H3
InChIKeyRXHLDRDVMGDQDU-UHFFFAOYSA-N
XLogP4.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(phenyl)methylidene]-5,5-bis[(2-methylpropan-2-yl)oxy]cyclohex-3-en-1-one?
The IUPAC name of 2-[hydroxy(phenyl)methylidene]-5,5-bis[(2-methylpropan-2-yl)oxy]cyclohex-3-en-1-one (CID 175044376) is 2-[hydroxy(phenyl)methylidene]-5,5-bis[(2-methylpropan-2-yl)oxy]cyclohex-3-en-1-one.
What is the SMILES notation for 2-[hydroxy(phenyl)methylidene]-5,5-bis[(2-methylpropan-2-yl)oxy]cyclohex-3-en-1-one?
The canonical SMILES for 2-[hydroxy(phenyl)methylidene]-5,5-bis[(2-methylpropan-2-yl)oxy]cyclohex-3-en-1-one is CC(C)(C)OC1(OC(C)(C)C)C=CC(=C(O)c2ccccc2)C(=O)C1.
What is the InChIKey of 2-[hydroxy(phenyl)methylidene]-5,5-bis[(2-methylpropan-2-yl)oxy]cyclohex-3-en-1-one?
The InChIKey is RXHLDRDVMGDQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-19(2,3)24-21(25-20(4,5)6)13-12-16(17(22)14-21)18(23)15-10-8-7-9-11-15/h7-13,23H,14H2,1-6H3.
What are the key properties of 2-[hydroxy(phenyl)methylidene]-5,5-bis[(2-methylpropan-2-yl)oxy]cyclohex-3-en-1-one?
2-[hydroxy(phenyl)methylidene]-5,5-bis[(2-methylpropan-2-yl)oxy]cyclohex-3-en-1-one has a molecular weight of 344.45 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(phenyl)methylidene]-5,5-bis[(2-methylpropan-2-yl)oxy]cyclohex-3-en-1-one is sourced from PubChem (CID 175044376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).