(1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one

C21H22O2 — CID 153310935

IUPAC(1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one
SMILESCC(C)(C(=O)/C=C/c1ccccc1)C(O)/C=C/c1ccccc1
InChIInChI=1S/C21H22O2/c1-21(2,19(22)15-13-17-9-5-3-6-10-17)20(23)16-14-18-11-7-4-8-12-18/h3-16,19,22H,1-2H3/b15-13+,16-14+
InChIKeyAAIPYBLHECWJAL-WXUKJITCSA-N
MW306.41 g/mol
LogP4.37
Rot. Bonds6

About (1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one

(1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one (PubChem CID 153310935) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one.

Molecular Properties

Compound Name(1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one
PubChem CID153310935
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name(1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one
SMILESCC(C)(C(=O)/C=C/c1ccccc1)C(O)/C=C/c1ccccc1
InChIInChI=1S/C21H22O2/c1-21(2,19(22)15-13-17-9-5-3-6-10-17)20(23)16-14-18-11-7-4-8-12-18/h3-16,19,22H,1-2H3/b15-13+,16-14+
InChIKeyAAIPYBLHECWJAL-WXUKJITCSA-N
XLogP4.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one?
The IUPAC name of (1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one (CID 153310935) is (1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one.
What is the SMILES notation for (1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one?
The canonical SMILES for (1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one is CC(C)(C(=O)/C=C/c1ccccc1)C(O)/C=C/c1ccccc1.
What is the InChIKey of (1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one?
The InChIKey is AAIPYBLHECWJAL-WXUKJITCSA-N. The full InChI is InChI=1S/C21H22O2/c1-21(2,19(22)15-13-17-9-5-3-6-10-17)20(23)16-14-18-11-7-4-8-12-18/h3-16,19,22H,1-2H3/b15-13+,16-14+.
What are the key properties of (1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one?
(1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one has a molecular weight of 306.41 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one is sourced from PubChem (CID 153310935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).