octadec-9-enoate;tris(propan-2-olate);titanium(4+)

C27H54O5Ti — CID 173481476

IUPACoctadec-9-enoate;tris(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Ti+4]
InChIInChI=1S/C18H34O2.3C3H7O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*1-3(2)4;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3*3H,1-2H3;/q;3*-1;+4/p-1
InChIKeyZHORXVUHCIWPHC-UHFFFAOYSA-M
MW506.59 g/mol
LogP4.04
Rot. Bonds15

About octadec-9-enoate;tris(propan-2-olate);titanium(4+)

octadec-9-enoate;tris(propan-2-olate);titanium(4+) (PubChem CID 173481476) has the molecular formula C27H54O5Ti and a molecular weight of 506.59 g/mol. Its IUPAC name is octadec-9-enoate;tris(propan-2-olate);titanium(4+).

Molecular Properties

Compound Nameoctadec-9-enoate;tris(propan-2-olate);titanium(4+)
PubChem CID173481476
Molecular FormulaC27H54O5Ti
Molecular Weight506.59 g/mol
Exact Mass506.35
IUPAC Nameoctadec-9-enoate;tris(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Ti+4]
InChIInChI=1S/C18H34O2.3C3H7O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*1-3(2)4;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3*3H,1-2H3;/q;3*-1;+4/p-1
InChIKeyZHORXVUHCIWPHC-UHFFFAOYSA-M
XLogP4.04
TPSA109.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
iron(3+);(Z)-octadec-9-enoate
CID 22297787
tris(octadec-9-enoate);thulium(3+)
CID 173065522
lithium (Z)-octadec-9-enoate
CID 23673654
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426
copper bis((Z)-octadec-11-enoate)
CID 175691872
copper bis((Z)-octadec-9-enoate)
CID 6436661
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848
erbium(3+);tris((Z)-octadec-11-enoate)
CID 175691885

Frequently Asked Questions

What is the IUPAC name of octadec-9-enoate;tris(propan-2-olate);titanium(4+)?
The IUPAC name of octadec-9-enoate;tris(propan-2-olate);titanium(4+) (CID 173481476) is octadec-9-enoate;tris(propan-2-olate);titanium(4+).
What is the SMILES notation for octadec-9-enoate;tris(propan-2-olate);titanium(4+)?
The canonical SMILES for octadec-9-enoate;tris(propan-2-olate);titanium(4+) is CC(C)[O-].CC(C)[O-].CC(C)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Ti+4].
What is the InChIKey of octadec-9-enoate;tris(propan-2-olate);titanium(4+)?
The InChIKey is ZHORXVUHCIWPHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H34O2.3C3H7O.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*1-3(2)4;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3*3H,1-2H3;/q;3*-1;+4/p-1.
What are the key properties of octadec-9-enoate;tris(propan-2-olate);titanium(4+)?
octadec-9-enoate;tris(propan-2-olate);titanium(4+) has a molecular weight of 506.59 g/mol, XLogP of 4.04, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enoate;tris(propan-2-olate);titanium(4+) is sourced from PubChem (CID 173481476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).