(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-en-3-olate;titanium(4+);trichloride

C11H23Cl3O2SiTi — CID 100976128

IUPAC(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-en-3-olate;titanium(4+);trichloride
SMILESC/C=C(\[O-])[C@H](C)O[Si](C)(C)C(C)(C)C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C11H24O2Si.3ClH.Ti/c1-8-10(12)9(2)13-14(6,7)11(3,4)5;;;;/h8-9,12H,1-7H3;3*1H;/q;;;;+4/p-4/b10-8-;;;;/t9-;;;;/m0..../s1
InChIKeyGPBVONFXGHYBCM-POGBRBPOSA-J
MW369.62 g/mol
LogP-6.33
Rot. Bonds3

About (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-en-3-olate;titanium(4+);trichloride

(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-en-3-olate;titanium(4+);trichloride (PubChem CID 100976128) has the molecular formula C11H23Cl3O2SiTi and a molecular weight of 369.62 g/mol. Its IUPAC name is (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-en-3-olate;titanium(4+);trichloride.

Molecular Properties

Compound Name(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-en-3-olate;titanium(4+);trichloride
PubChem CID100976128
Molecular FormulaC11H23Cl3O2SiTi
Molecular Weight369.62 g/mol
Exact Mass368.00
IUPAC Name(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-en-3-olate;titanium(4+);trichloride
SMILESC/C=C(\[O-])[C@H](C)O[Si](C)(C)C(C)(C)C.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C11H24O2Si.3ClH.Ti/c1-8-10(12)9(2)13-14(6,7)11(3,4)5;;;;/h8-9,12H,1-7H3;3*1H;/q;;;;+4/p-4/b10-8-;;;;/t9-;;;;/m0..../s1
InChIKeyGPBVONFXGHYBCM-POGBRBPOSA-J
XLogP-6.33
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.62
LogP ≤ 5-6.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-en-3-olate;titanium(4+);trichloride?
The IUPAC name of (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-en-3-olate;titanium(4+);trichloride (CID 100976128) is (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-en-3-olate;titanium(4+);trichloride.
What is the SMILES notation for (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-en-3-olate;titanium(4+);trichloride?
The canonical SMILES for (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-en-3-olate;titanium(4+);trichloride is C/C=C(\[O-])[C@H](C)O[Si](C)(C)C(C)(C)C.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-en-3-olate;titanium(4+);trichloride?
The InChIKey is GPBVONFXGHYBCM-POGBRBPOSA-J. The full InChI is InChI=1S/C11H24O2Si.3ClH.Ti/c1-8-10(12)9(2)13-14(6,7)11(3,4)5;;;;/h8-9,12H,1-7H3;3*1H;/q;;;;+4/p-4/b10-8-;;;;/t9-;;;;/m0..../s1.
What are the key properties of (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-en-3-olate;titanium(4+);trichloride?
(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-en-3-olate;titanium(4+);trichloride has a molecular weight of 369.62 g/mol, XLogP of -6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-en-3-olate;titanium(4+);trichloride is sourced from PubChem (CID 100976128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).