tetrakis(2-hydroxyacetate);titanium(4+);3,3,3-tri(propan-2-yloxy)prop-1-ene

C20H36O15Ti — CID 159518694

IUPACtetrakis(2-hydroxyacetate);titanium(4+);3,3,3-tri(propan-2-yloxy)prop-1-ene
SMILESC=CC(OC(C)C)(OC(C)C)OC(C)C.O=C([O-])CO.O=C([O-])CO.O=C([O-])CO.O=C([O-])CO.[Ti+4]
InChIInChI=1S/C12H24O3.4C2H4O3.Ti/c1-8-12(13-9(2)3,14-10(4)5)15-11(6)7;4*3-1-2(4)5;/h8-11H,1H2,2-7H3;4*3H,1H2,(H,4,5);/q;;;;;+4/p-4
InChIKeyMBNLZRPUVRFAPT-UHFFFAOYSA-J
MW564.36 g/mol
LogP-5.99
Rot. Bonds11

About tetrakis(2-hydroxyacetate);titanium(4+);3,3,3-tri(propan-2-yloxy)prop-1-ene

tetrakis(2-hydroxyacetate);titanium(4+);3,3,3-tri(propan-2-yloxy)prop-1-ene (PubChem CID 159518694) has the molecular formula C20H36O15Ti and a molecular weight of 564.36 g/mol. Its IUPAC name is tetrakis(2-hydroxyacetate);titanium(4+);3,3,3-tri(propan-2-yloxy)prop-1-ene.

Molecular Properties

Compound Nametetrakis(2-hydroxyacetate);titanium(4+);3,3,3-tri(propan-2-yloxy)prop-1-ene
PubChem CID159518694
Molecular FormulaC20H36O15Ti
Molecular Weight564.36 g/mol
Exact Mass564.15
IUPAC Nametetrakis(2-hydroxyacetate);titanium(4+);3,3,3-tri(propan-2-yloxy)prop-1-ene
SMILESC=CC(OC(C)C)(OC(C)C)OC(C)C.O=C([O-])CO.O=C([O-])CO.O=C([O-])CO.O=C([O-])CO.[Ti+4]
InChIInChI=1S/C12H24O3.4C2H4O3.Ti/c1-8-12(13-9(2)3,14-10(4)5)15-11(6)7;4*3-1-2(4)5;/h8-11H,1H2,2-7H3;4*3H,1H2,(H,4,5);/q;;;;;+4/p-4
InChIKeyMBNLZRPUVRFAPT-UHFFFAOYSA-J
XLogP-5.99
TPSA269.13 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.36
LogP ≤ 5-5.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyacetate
CID 5460308
tetrakis(2-[2,2-di(propan-2-yloxy)acetyl]-2-propan-2-yloxypent-4-enoate);titanium(4+)
CID 173038511
2-hydroxyacetate;tri(propan-2-yl)azanium
CID 139301397
dipotassium bis(2-hydroxyacetate)
CID 140653272
tris(2-hydroxyacetate);iridium(3+)
CID 158441249
dysprosium(3+);tris(2-hydroxyacetate)
CID 158146925
zinc bis(2-hydroxyacetate)
CID 15245444
2-hydroxyacetate;iron(2+)
CID 18504415
tris(2-hydroxyacetate);yttrium(3+)
CID 161004200
magnesium;2-hydroxyacetate;chloride
CID 18799087
azanium;2-hydroxyacetate;titanium
CID 173336650
aluminum tris(4-ethyl-3-oxo-4-propan-2-yloxyhexanoate)
CID 160863535

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-hydroxyacetate);titanium(4+);3,3,3-tri(propan-2-yloxy)prop-1-ene?
The IUPAC name of tetrakis(2-hydroxyacetate);titanium(4+);3,3,3-tri(propan-2-yloxy)prop-1-ene (CID 159518694) is tetrakis(2-hydroxyacetate);titanium(4+);3,3,3-tri(propan-2-yloxy)prop-1-ene.
What is the SMILES notation for tetrakis(2-hydroxyacetate);titanium(4+);3,3,3-tri(propan-2-yloxy)prop-1-ene?
The canonical SMILES for tetrakis(2-hydroxyacetate);titanium(4+);3,3,3-tri(propan-2-yloxy)prop-1-ene is C=CC(OC(C)C)(OC(C)C)OC(C)C.O=C([O-])CO.O=C([O-])CO.O=C([O-])CO.O=C([O-])CO.[Ti+4].
What is the InChIKey of tetrakis(2-hydroxyacetate);titanium(4+);3,3,3-tri(propan-2-yloxy)prop-1-ene?
The InChIKey is MBNLZRPUVRFAPT-UHFFFAOYSA-J. The full InChI is InChI=1S/C12H24O3.4C2H4O3.Ti/c1-8-12(13-9(2)3,14-10(4)5)15-11(6)7;4*3-1-2(4)5;/h8-11H,1H2,2-7H3;4*3H,1H2,(H,4,5);/q;;;;;+4/p-4.
What are the key properties of tetrakis(2-hydroxyacetate);titanium(4+);3,3,3-tri(propan-2-yloxy)prop-1-ene?
tetrakis(2-hydroxyacetate);titanium(4+);3,3,3-tri(propan-2-yloxy)prop-1-ene has a molecular weight of 564.36 g/mol, XLogP of -5.99, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-hydroxyacetate);titanium(4+);3,3,3-tri(propan-2-yloxy)prop-1-ene is sourced from PubChem (CID 159518694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).