bis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium

C56H88O8Ti-4 — CID 50937250

IUPACbis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium
SMILESCC(=O)/C=C(\[O-])c1ccccc1.CC(=O)/C=C(\[O-])c1ccccc1.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ti]
InChIInChI=1S/2C18H36O2.2C10H10O2.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-8(11)7-10(12)9-5-3-2-4-6-9;/h2*2-17H2,1H3,(H,19,20);2*2-7,12H,1H3;/p-4/b;;2*10-7-;
InChIKeyKQUZKFDWRNYMGO-NQEQSCNVSA-J
MW937.18 g/mol
LogP11.95
Rot. Bonds36

About bis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium

bis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium (PubChem CID 50937250) has the molecular formula C56H88O8Ti-4 and a molecular weight of 937.18 g/mol. Its IUPAC name is bis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium.

Molecular Properties

Compound Namebis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium
PubChem CID50937250
Molecular FormulaC56H88O8Ti-4
Molecular Weight937.18 g/mol
Exact Mass936.60
IUPAC Namebis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium
SMILESCC(=O)/C=C(\[O-])c1ccccc1.CC(=O)/C=C(\[O-])c1ccccc1.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ti]
InChIInChI=1S/2C18H36O2.2C10H10O2.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-8(11)7-10(12)9-5-3-2-4-6-9;/h2*2-17H2,1H3,(H,19,20);2*2-7,12H,1H3;/p-4/b;;2*10-7-;
InChIKeyKQUZKFDWRNYMGO-NQEQSCNVSA-J
XLogP11.95
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.18
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dialuminum;tris(octadecanoate);tribenzoate
CID 18366499
sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate
CID 23681715
heptanoate;triphenylsulfanium
CID 87067214
decanoate;phenylmercury(1+)
CID 70457724
dilithium;(Z)-octadec-9-enoate;benzoate
CID 69380584
phenylazanium;undecanoate
CID 139301589
sodium;benzenesulfonic acid;nonanoate
CID 175280756
barium(2+);bis(7-phenyloctadecanoate)
CID 101320086
hexanoate;triphenylazanium
CID 139301475
sodium;acetic acid;dodecanoate
CID 162049902
magnesium;acetic acid;octadecanoate;acetate
CID 175591716
dodecanoate;tin(2+);acetate
CID 157367656

Frequently Asked Questions

What is the IUPAC name of bis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium?
The IUPAC name of bis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium (CID 50937250) is bis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium.
What is the SMILES notation for bis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium?
The canonical SMILES for bis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium is CC(=O)/C=C(\[O-])c1ccccc1.CC(=O)/C=C(\[O-])c1ccccc1.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ti].
What is the InChIKey of bis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium?
The InChIKey is KQUZKFDWRNYMGO-NQEQSCNVSA-J. The full InChI is InChI=1S/2C18H36O2.2C10H10O2.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-8(11)7-10(12)9-5-3-2-4-6-9;/h2*2-17H2,1H3,(H,19,20);2*2-7,12H,1H3;/p-4/b;;2*10-7-;.
What are the key properties of bis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium?
bis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium has a molecular weight of 937.18 g/mol, XLogP of 11.95, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium is sourced from PubChem (CID 50937250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).