bis(2-ethylhexanoate);bis((Z)-octadec-9-enoate);titanium(4+)

C52H96O8Ti — CID 160809655

IUPACbis(2-ethylhexanoate);bis((Z)-octadec-9-enoate);titanium(4+)
SMILESCCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Ti+4]
InChIInChI=1S/2C18H34O2.2C8H16O2.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-5-6-7(4-2)8(9)10;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);2*7H,3-6H2,1-2H3,(H,9,10);/q;;;;+4/p-4/b2*10-9-;;;
InChIKeySEDMZGQDIXKLPU-BGSQTJHASA-J
MW897.20 g/mol
LogP11.45
Rot. Bonds40

About bis(2-ethylhexanoate);bis((Z)-octadec-9-enoate);titanium(4+)

bis(2-ethylhexanoate);bis((Z)-octadec-9-enoate);titanium(4+) (PubChem CID 160809655) has the molecular formula C52H96O8Ti and a molecular weight of 897.20 g/mol. Its IUPAC name is bis(2-ethylhexanoate);bis((Z)-octadec-9-enoate);titanium(4+).

Molecular Properties

Compound Namebis(2-ethylhexanoate);bis((Z)-octadec-9-enoate);titanium(4+)
PubChem CID160809655
Molecular FormulaC52H96O8Ti
Molecular Weight897.20 g/mol
Exact Mass896.66
IUPAC Namebis(2-ethylhexanoate);bis((Z)-octadec-9-enoate);titanium(4+)
SMILESCCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Ti+4]
InChIInChI=1S/2C18H34O2.2C8H16O2.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-5-6-7(4-2)8(9)10;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);2*7H,3-6H2,1-2H3,(H,9,10);/q;;;;+4/p-4/b2*10-9-;;;
InChIKeySEDMZGQDIXKLPU-BGSQTJHASA-J
XLogP11.45
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.20
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
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CID 175691985
octadec-9-enoate;tris(propan-2-olate);titanium(4+)
CID 173481476
iron(3+);(Z)-octadec-9-enoate
CID 22297787
lithium (Z)-octadec-9-enoate
CID 23673654
tris(octadec-9-enoate);thulium(3+)
CID 173065522
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
copper bis((Z)-octadec-11-enoate)
CID 175691872
copper bis((Z)-octadec-9-enoate)
CID 6436661
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426
erbium(3+);tris((Z)-octadec-11-enoate)
CID 175691885

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexanoate);bis((Z)-octadec-9-enoate);titanium(4+)?
The IUPAC name of bis(2-ethylhexanoate);bis((Z)-octadec-9-enoate);titanium(4+) (CID 160809655) is bis(2-ethylhexanoate);bis((Z)-octadec-9-enoate);titanium(4+).
What is the SMILES notation for bis(2-ethylhexanoate);bis((Z)-octadec-9-enoate);titanium(4+)?
The canonical SMILES for bis(2-ethylhexanoate);bis((Z)-octadec-9-enoate);titanium(4+) is CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Ti+4].
What is the InChIKey of bis(2-ethylhexanoate);bis((Z)-octadec-9-enoate);titanium(4+)?
The InChIKey is SEDMZGQDIXKLPU-BGSQTJHASA-J. The full InChI is InChI=1S/2C18H34O2.2C8H16O2.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-5-6-7(4-2)8(9)10;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);2*7H,3-6H2,1-2H3,(H,9,10);/q;;;;+4/p-4/b2*10-9-;;;.
What are the key properties of bis(2-ethylhexanoate);bis((Z)-octadec-9-enoate);titanium(4+)?
bis(2-ethylhexanoate);bis((Z)-octadec-9-enoate);titanium(4+) has a molecular weight of 897.20 g/mol, XLogP of 11.45, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexanoate);bis((Z)-octadec-9-enoate);titanium(4+) is sourced from PubChem (CID 160809655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).