bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one);bis(propan-2-ol);titanium

C34H52O6Ti — CID 140592895

IUPACbis((Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one);bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.CCC(C)(C)C(=O)/C=C(\O)c1ccccc1.CCC(C)(C)C(=O)/C=C(\O)c1ccccc1.[Ti]
InChIInChI=1S/2C14H18O2.2C3H8O.Ti/c2*1-4-14(2,3)13(16)10-12(15)11-8-6-5-7-9-11;2*1-3(2)4;/h2*5-10,15H,4H2,1-3H3;2*3-4H,1-2H3;/b2*12-10-;;;
InChIKeyLGARITWCNGAVMG-NGGBHPHZSA-N
MW604.65 g/mol
LogP7.95
Rot. Bonds8

About bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one);bis(propan-2-ol);titanium

bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one);bis(propan-2-ol);titanium (PubChem CID 140592895) has the molecular formula C34H52O6Ti and a molecular weight of 604.65 g/mol. Its IUPAC name is bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one);bis(propan-2-ol);titanium.

Molecular Properties

Compound Namebis((Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one);bis(propan-2-ol);titanium
PubChem CID140592895
Molecular FormulaC34H52O6Ti
Molecular Weight604.65 g/mol
Exact Mass604.32
IUPAC Namebis((Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one);bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.CCC(C)(C)C(=O)/C=C(\O)c1ccccc1.CCC(C)(C)C(=O)/C=C(\O)c1ccccc1.[Ti]
InChIInChI=1S/2C14H18O2.2C3H8O.Ti/c2*1-4-14(2,3)13(16)10-12(15)11-8-6-5-7-9-11;2*1-3(2)4;/h2*5-10,15H,4H2,1-3H3;2*3-4H,1-2H3;/b2*12-10-;;;
InChIKeyLGARITWCNGAVMG-NGGBHPHZSA-N
XLogP7.95
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.65
LogP ≤ 57.95
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

(Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one
CID 140592896
butane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium
CID 140597245
(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
(Z)-1-hydroxy-5-methyl-1-phenylhex-1-en-3-one
CID 5377692
bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium
CID 140597254
iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
CID 50930578
2-methylbutan-2-yl 3,3-diphenylprop-2-enoate
CID 71318595
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate
CID 6477791
CID 6477793
CID 6477793
propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 82627877
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
CID 54296810
N'-(2,2-dimethylbutanoyl)benzohydrazide
CID 129281767

Frequently Asked Questions

What is the IUPAC name of bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one);bis(propan-2-ol);titanium?
The IUPAC name of bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one);bis(propan-2-ol);titanium (CID 140592895) is bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one);bis(propan-2-ol);titanium.
What is the SMILES notation for bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one);bis(propan-2-ol);titanium?
The canonical SMILES for bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one);bis(propan-2-ol);titanium is CC(C)O.CC(C)O.CCC(C)(C)C(=O)/C=C(\O)c1ccccc1.CCC(C)(C)C(=O)/C=C(\O)c1ccccc1.[Ti].
What is the InChIKey of bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one);bis(propan-2-ol);titanium?
The InChIKey is LGARITWCNGAVMG-NGGBHPHZSA-N. The full InChI is InChI=1S/2C14H18O2.2C3H8O.Ti/c2*1-4-14(2,3)13(16)10-12(15)11-8-6-5-7-9-11;2*1-3(2)4;/h2*5-10,15H,4H2,1-3H3;2*3-4H,1-2H3;/b2*12-10-;;;.
What are the key properties of bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one);bis(propan-2-ol);titanium?
bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one);bis(propan-2-ol);titanium has a molecular weight of 604.65 g/mol, XLogP of 7.95, 8 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-phenylhex-1-en-3-one);bis(propan-2-ol);titanium is sourced from PubChem (CID 140592895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).