butane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium

C30H42O6Ti — CID 140597245

IUPACbutane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium
SMILESCC(C)(C)C(=O)/C=C(/O)c1ccccc1.CC(C)(C)C(=O)/C=C(/O)c1ccccc1.CC(O)C(C)O.[Ti]
InChIInChI=1S/2C13H16O2.C4H10O2.Ti/c2*1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10;1-3(5)4(2)6;/h2*4-9,14H,1-3H3;3-6H,1-2H3;/b2*11-9+;;
InChIKeyLTCMPVFIEPJAPZ-FAAWXBBTSA-N
MW546.53 g/mol
LogP6.15
Rot. Bonds5

About butane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium

butane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium (PubChem CID 140597245) has the molecular formula C30H42O6Ti and a molecular weight of 546.53 g/mol. Its IUPAC name is butane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium.

Molecular Properties

Compound Namebutane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium
PubChem CID140597245
Molecular FormulaC30H42O6Ti
Molecular Weight546.53 g/mol
Exact Mass546.25
IUPAC Namebutane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium
SMILESCC(C)(C)C(=O)/C=C(/O)c1ccccc1.CC(C)(C)C(=O)/C=C(/O)c1ccccc1.CC(O)C(C)O.[Ti]
InChIInChI=1S/2C13H16O2.C4H10O2.Ti/c2*1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10;1-3(5)4(2)6;/h2*4-9,14H,1-3H3;3-6H,1-2H3;/b2*11-9+;;
InChIKeyLTCMPVFIEPJAPZ-FAAWXBBTSA-N
XLogP6.15
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 56.15
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

bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one);bis(propan-2-ol);titanium
CID 140592895
bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium
CID 140597254
(Z)-1-hydroxy-4,4-dimethyl-1-phenylhex-1-en-3-one
CID 140592896
(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
butane-2,3-diol;diphenylmethanone
CID 175235923
iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
CID 50930578
(E)-4,4-dimethyl-1-phenyl-1-trimethylsilylpent-1-en-3-one
CID 102522255
1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one
CID 72743571
(Z)-1-hydroxy-5-methyl-1-phenylhex-1-en-3-one
CID 5377692
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate
CID 6477791
propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 82627877
3-hydroxy-3-phenyl-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 3102941

Frequently Asked Questions

What is the IUPAC name of butane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium?
The IUPAC name of butane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium (CID 140597245) is butane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium.
What is the SMILES notation for butane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium?
The canonical SMILES for butane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium is CC(C)(C)C(=O)/C=C(/O)c1ccccc1.CC(C)(C)C(=O)/C=C(/O)c1ccccc1.CC(O)C(C)O.[Ti].
What is the InChIKey of butane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium?
The InChIKey is LTCMPVFIEPJAPZ-FAAWXBBTSA-N. The full InChI is InChI=1S/2C13H16O2.C4H10O2.Ti/c2*1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10;1-3(5)4(2)6;/h2*4-9,14H,1-3H3;3-6H,1-2H3;/b2*11-9+;;.
What are the key properties of butane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium?
butane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium has a molecular weight of 546.53 g/mol, XLogP of 6.15, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium is sourced from PubChem (CID 140597245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).