tetrakis((Z)-octadec-9-enoic acid);titanium

C72H136O8Ti2 — CID 173379495

IUPACtetrakis((Z)-octadec-9-enoic acid);titanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.[Ti].[Ti]
InChIInChI=1S/4C18H34O2.2Ti/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h4*9-10H,2-8,11-17H2,1H3,(H,19,20);;/b4*10-9-;;
InChIKeyZKILWOMJDYTNPW-HVBBXQNNSA-N
MW1225.61 g/mol
LogP24.43
Rot. Bonds60

About tetrakis((Z)-octadec-9-enoic acid);titanium

tetrakis((Z)-octadec-9-enoic acid);titanium (PubChem CID 173379495) has the molecular formula C72H136O8Ti2 and a molecular weight of 1225.61 g/mol. Its IUPAC name is tetrakis((Z)-octadec-9-enoic acid);titanium.

Molecular Properties

Compound Nametetrakis((Z)-octadec-9-enoic acid);titanium
PubChem CID173379495
Molecular FormulaC72H136O8Ti2
Molecular Weight1225.61 g/mol
Exact Mass1224.92
IUPAC Nametetrakis((Z)-octadec-9-enoic acid);titanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.[Ti].[Ti]
InChIInChI=1S/4C18H34O2.2Ti/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h4*9-10H,2-8,11-17H2,1H3,(H,19,20);;/b4*10-9-;;
InChIKeyZKILWOMJDYTNPW-HVBBXQNNSA-N
XLogP24.43
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds60
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.61
LogP ≤ 524.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(Z)-octadec-9-enoic acid;oxoiron
CID 87403080
icos-8-enoic acid
CID 53436342
(E)-docos-13-enoic acid
CID 87103770
octacos-17-enoic acid
CID 169276993
icos-14-enoic acid
CID 53394634
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046

Frequently Asked Questions

What is the IUPAC name of tetrakis((Z)-octadec-9-enoic acid);titanium?
The IUPAC name of tetrakis((Z)-octadec-9-enoic acid);titanium (CID 173379495) is tetrakis((Z)-octadec-9-enoic acid);titanium.
What is the SMILES notation for tetrakis((Z)-octadec-9-enoic acid);titanium?
The canonical SMILES for tetrakis((Z)-octadec-9-enoic acid);titanium is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.[Ti].[Ti].
What is the InChIKey of tetrakis((Z)-octadec-9-enoic acid);titanium?
The InChIKey is ZKILWOMJDYTNPW-HVBBXQNNSA-N. The full InChI is InChI=1S/4C18H34O2.2Ti/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h4*9-10H,2-8,11-17H2,1H3,(H,19,20);;/b4*10-9-;;.
What are the key properties of tetrakis((Z)-octadec-9-enoic acid);titanium?
tetrakis((Z)-octadec-9-enoic acid);titanium has a molecular weight of 1225.61 g/mol, XLogP of 24.43, 60 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((Z)-octadec-9-enoic acid);titanium is sourced from PubChem (CID 173379495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).