bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium

C40H48O6Ti — CID 140597254

IUPACbis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium
SMILESCC(C)(C)C(=O)/C=C(\O)c1ccccc1.CC(C)(C)C(=O)/C=C(\O)c1ccccc1.Cc1ccc(O)cc1.Cc1ccc(O)cc1.[Ti]
InChIInChI=1S/2C13H16O2.2C7H8O.Ti/c2*1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10;2*1-6-2-4-7(8)5-3-6;/h2*4-9,14H,1-3H3;2*2-5,8H,1H3;/b2*11-9-;;;
InChIKeyCPQRHTAERXLCBK-UJSYLISESA-N
MW672.69 g/mol
LogP9.80
Rot. Bonds4

About bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium

bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium (PubChem CID 140597254) has the molecular formula C40H48O6Ti and a molecular weight of 672.69 g/mol. Its IUPAC name is bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium.

Molecular Properties

Compound Namebis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium
PubChem CID140597254
Molecular FormulaC40H48O6Ti
Molecular Weight672.69 g/mol
Exact Mass672.29
IUPAC Namebis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium
SMILESCC(C)(C)C(=O)/C=C(\O)c1ccccc1.CC(C)(C)C(=O)/C=C(\O)c1ccccc1.Cc1ccc(O)cc1.Cc1ccc(O)cc1.[Ti]
InChIInChI=1S/2C13H16O2.2C7H8O.Ti/c2*1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10;2*1-6-2-4-7(8)5-3-6;/h2*4-9,14H,1-3H3;2*2-5,8H,1H3;/b2*11-9-;;;
InChIKeyCPQRHTAERXLCBK-UJSYLISESA-N
XLogP9.80
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.69
LogP ≤ 59.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium
CID 140597245
(Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one
CID 140592896
1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one
CID 67503108
(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one);bis(propan-2-ol);titanium
CID 140592895
benzoic acid;4-methylbenzoic acid
CID 71272637
iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
CID 50930578
1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one
CID 72743571
(E)-4,4-dimethyl-1-phenyl-1-trimethylsilylpent-1-en-3-one
CID 102522255
benzene-1,4-diol;benzoic acid
CID 67019242
(Z)-2,2,8,8-tetramethyl-5-(4-methylphenyl)non-4-ene-3,7-dione
CID 10424897
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate
CID 6477791

Frequently Asked Questions

What is the IUPAC name of bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium?
The IUPAC name of bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium (CID 140597254) is bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium.
What is the SMILES notation for bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium?
The canonical SMILES for bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium is CC(C)(C)C(=O)/C=C(\O)c1ccccc1.CC(C)(C)C(=O)/C=C(\O)c1ccccc1.Cc1ccc(O)cc1.Cc1ccc(O)cc1.[Ti].
What is the InChIKey of bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium?
The InChIKey is CPQRHTAERXLCBK-UJSYLISESA-N. The full InChI is InChI=1S/2C13H16O2.2C7H8O.Ti/c2*1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10;2*1-6-2-4-7(8)5-3-6;/h2*4-9,14H,1-3H3;2*2-5,8H,1H3;/b2*11-9-;;;.
What are the key properties of bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium?
bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium has a molecular weight of 672.69 g/mol, XLogP of 9.80, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium is sourced from PubChem (CID 140597254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).