bis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+)

C36H62O5Ti — CID 159769505

IUPACbis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+)
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[O-2].[Ti+4]
InChIInChI=1S/2C18H32O2.O.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);;/q;;-2;+4/p-2/b2*7-6-,10-9-;;
InChIKeyNFXYFERCVXLLQX-CGKDLMRESA-L
MW622.75 g/mol
LogP8.98
Rot. Bonds28

About bis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+)

bis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+) (PubChem CID 159769505) has the molecular formula C36H62O5Ti and a molecular weight of 622.75 g/mol. Its IUPAC name is bis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+).

Molecular Properties

Compound Namebis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+)
PubChem CID159769505
Molecular FormulaC36H62O5Ti
Molecular Weight622.75 g/mol
Exact Mass622.41
IUPAC Namebis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+)
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[O-2].[Ti+4]
InChIInChI=1S/2C18H32O2.O.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);;/q;;-2;+4/p-2/b2*7-6-,10-9-;;
InChIKeyNFXYFERCVXLLQX-CGKDLMRESA-L
XLogP8.98
TPSA108.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+) with MolForge

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Related Compounds

(10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 86289994
(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoate
CID 140590497
(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate
CID 86289180
iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate)
CID 20842033
tetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+)
CID 122706867
cerium(4+);tetrakis((9Z,12Z)-octadeca-9,12-dienoate)
CID 173279431
sodium icosa-11,14-dienoate
CID 155896893
sodium (11Z,14Z)-icosa-11,14-dienoate
CID 155906051
azanium (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 162516291
(5Z,11Z,14Z)-icosa-5,11,14-trienoate
CID 40575468
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
(E)-triacont-15-enoate
CID 59800253

Frequently Asked Questions

What is the IUPAC name of bis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+)?
The IUPAC name of bis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+) (CID 159769505) is bis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+).
What is the SMILES notation for bis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+)?
The canonical SMILES for bis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+) is CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[O-2].[Ti+4].
What is the InChIKey of bis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+)?
The InChIKey is NFXYFERCVXLLQX-CGKDLMRESA-L. The full InChI is InChI=1S/2C18H32O2.O.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);;/q;;-2;+4/p-2/b2*7-6-,10-9-;;.
What are the key properties of bis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+)?
bis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+) has a molecular weight of 622.75 g/mol, XLogP of 8.98, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+) is sourced from PubChem (CID 159769505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).