bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);2-methylpentane-2,4-diol;titanium

C28H54O6Ti — CID 158968967

IUPACbis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);2-methylpentane-2,4-diol;titanium
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(O)CC(C)(C)O.[Ti]
InChIInChI=1S/2C11H20O2.C6H14O2.Ti/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;1-5(7)4-6(2,3)8;/h2*7,12H,1-6H3;5,7-8H,4H2,1-3H3;
InChIKeyWVZBCDSTKUOHES-UHFFFAOYSA-N
MW534.60 g/mol
LogP6.70
Rot. Bonds4

About bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);2-methylpentane-2,4-diol;titanium

bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);2-methylpentane-2,4-diol;titanium (PubChem CID 158968967) has the molecular formula C28H54O6Ti and a molecular weight of 534.60 g/mol. Its IUPAC name is bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);2-methylpentane-2,4-diol;titanium.

Molecular Properties

Compound Namebis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);2-methylpentane-2,4-diol;titanium
PubChem CID158968967
Molecular FormulaC28H54O6Ti
Molecular Weight534.60 g/mol
Exact Mass534.34
IUPAC Namebis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);2-methylpentane-2,4-diol;titanium
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(O)CC(C)(C)O.[Ti]
InChIInChI=1S/2C11H20O2.C6H14O2.Ti/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;1-5(7)4-6(2,3)8;/h2*7,12H,1-6H3;5,7-8H,4H2,1-3H3;
InChIKeyWVZBCDSTKUOHES-UHFFFAOYSA-N
XLogP6.70
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 56.70
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)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;titanium
CID 20576042
tris((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);terbium
CID 71311421
chromium;tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
CID 5148179
copper;bis((E)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
CID 53393500
bis(cobalt(3+));tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
CID 170922988
CID 6849360
CID 6849360
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;2-methylpentane-2,4-diol;zirconium
CID 20576045
2-methylpentane-2,4-diol
CID 7870
dioxomolybdenum;bis((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one)
CID 102601110
cerium;(Z)-6,6,6-trifluoro-5-hydroxy-2,2-dimethylhex-4-en-3-one
CID 156648922
5-(2-hydroxypropylamino)-2,2-dimethylhex-4-en-3-one
CID 72589795
ethoxyethane;2-methylpentane-2,4-diol
CID 19391902

Frequently Asked Questions

What is the IUPAC name of bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);2-methylpentane-2,4-diol;titanium?
The IUPAC name of bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);2-methylpentane-2,4-diol;titanium (CID 158968967) is bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);2-methylpentane-2,4-diol;titanium.
What is the SMILES notation for bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);2-methylpentane-2,4-diol;titanium?
The canonical SMILES for bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);2-methylpentane-2,4-diol;titanium is CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(O)CC(C)(C)O.[Ti].
What is the InChIKey of bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);2-methylpentane-2,4-diol;titanium?
The InChIKey is WVZBCDSTKUOHES-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20O2.C6H14O2.Ti/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;1-5(7)4-6(2,3)8;/h2*7,12H,1-6H3;5,7-8H,4H2,1-3H3;.
What are the key properties of bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);2-methylpentane-2,4-diol;titanium?
bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);2-methylpentane-2,4-diol;titanium has a molecular weight of 534.60 g/mol, XLogP of 6.70, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);2-methylpentane-2,4-diol;titanium is sourced from PubChem (CID 158968967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).