tetrakis(8-ethoxyocta-1,6-diene);tetrakis(3-methanidylhept-3-ene);tetrakis(octa-1,6-diene);tris(titanium(2+))

C104H180O4Ti3-6 — CID 87877508

IUPACtetrakis(8-ethoxyocta-1,6-diene);tetrakis(3-methanidylhept-3-ene);tetrakis(octa-1,6-diene);tris(titanium(2+))
SMILESC=CCCCC=CCOC[CH2-].C=CCCCC=CCOC[CH2-].C=CCCCC=CCOC[CH2-].C=CCCCC=CCOC[CH2-].C=CCCCC=C[CH2-].C=CCCCC=C[CH2-].C=CCCCC=C[CH2-].C=CCCCC=C[CH2-].[CH2-]C(=CCCC)CC.[CH2-]C(=CCCC)CC.[CH2-]C(=CCCC)CC.[CH2-]C(=CCCC)CC.[Ti+2].[Ti+2].[Ti+2]
InChIInChI=1S/4C10H17O.4C8H15.4C8H13.3Ti/c4*1-3-5-6-7-8-9-10-11-4-2;4*1-4-6-7-8(3)5-2;4*1-3-5-7-8-6-4-2;;;/h4*3,8-9H,1-2,4-7,10H2;4*7H,3-6H2,1-2H3;4*3-5H,1-2,6-8H2;;;/q12*-1;3*+2
InChIKeyBJYUACSESWQZCB-UHFFFAOYSA-N
MW1638.18 g/mol
LogP33.75
Rot. Bonds56

About tetrakis(8-ethoxyocta-1,6-diene);tetrakis(3-methanidylhept-3-ene);tetrakis(octa-1,6-diene);tris(titanium(2+))

tetrakis(8-ethoxyocta-1,6-diene);tetrakis(3-methanidylhept-3-ene);tetrakis(octa-1,6-diene);tris(titanium(2+)) (PubChem CID 87877508) has the molecular formula C104H180O4Ti3-6 and a molecular weight of 1638.18 g/mol. Its IUPAC name is tetrakis(8-ethoxyocta-1,6-diene);tetrakis(3-methanidylhept-3-ene);tetrakis(octa-1,6-diene);tris(titanium(2+)).

Molecular Properties

Compound Nametetrakis(8-ethoxyocta-1,6-diene);tetrakis(3-methanidylhept-3-ene);tetrakis(octa-1,6-diene);tris(titanium(2+))
PubChem CID87877508
Molecular FormulaC104H180O4Ti3-6
Molecular Weight1638.18 g/mol
Exact Mass1637.24
IUPAC Nametetrakis(8-ethoxyocta-1,6-diene);tetrakis(3-methanidylhept-3-ene);tetrakis(octa-1,6-diene);tris(titanium(2+))
SMILESC=CCCCC=CCOC[CH2-].C=CCCCC=CCOC[CH2-].C=CCCCC=CCOC[CH2-].C=CCCCC=CCOC[CH2-].C=CCCCC=C[CH2-].C=CCCCC=C[CH2-].C=CCCCC=C[CH2-].C=CCCCC=C[CH2-].[CH2-]C(=CCCC)CC.[CH2-]C(=CCCC)CC.[CH2-]C(=CCCC)CC.[CH2-]C(=CCCC)CC.[Ti+2].[Ti+2].[Ti+2]
InChIInChI=1S/4C10H17O.4C8H15.4C8H13.3Ti/c4*1-3-5-6-7-8-9-10-11-4-2;4*1-4-6-7-8(3)5-2;4*1-3-5-7-8-6-4-2;;;/h4*3,8-9H,1-2,4-7,10H2;4*7H,3-6H2,1-2H3;4*3-5H,1-2,6-8H2;;;/q12*-1;3*+2
InChIKeyBJYUACSESWQZCB-UHFFFAOYSA-N
XLogP33.75
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds56
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001638.18
LogP ≤ 533.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(8-ethoxyocta-1,6-diene);bis(2-octa-2,7-dienoxyethanol);oxotitanium(2+)
CID 87836311
tetrakis(3-methanidylhept-3-ene);titanium(4+)
CID 173169772
9-nona-2,8-dienoxynona-1,7-diene
CID 174408599
(6E,13E)-heptadeca-1,6,13-triene
CID 122203788
(6E)-8-(2-methoxyethoxy)octa-1,6-diene
CID 11344418
1-prop-2-enoxyundec-2-ene
CID 162942387
tetradeca-1,10-diene
CID 141056381
(11E)-pentadeca-1,11-diene
CID 15206768
2-[2-[2-[2-(2-octa-2,7-dienoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 87170296
octa-2,7-dienyl butanoate
CID 154129368
(Z)-dec-5-ene;hex-1-ene
CID 141304086
dodeca-1,6,11-triene
CID 548864

Frequently Asked Questions

What is the IUPAC name of tetrakis(8-ethoxyocta-1,6-diene);tetrakis(3-methanidylhept-3-ene);tetrakis(octa-1,6-diene);tris(titanium(2+))?
The IUPAC name of tetrakis(8-ethoxyocta-1,6-diene);tetrakis(3-methanidylhept-3-ene);tetrakis(octa-1,6-diene);tris(titanium(2+)) (CID 87877508) is tetrakis(8-ethoxyocta-1,6-diene);tetrakis(3-methanidylhept-3-ene);tetrakis(octa-1,6-diene);tris(titanium(2+)).
What is the SMILES notation for tetrakis(8-ethoxyocta-1,6-diene);tetrakis(3-methanidylhept-3-ene);tetrakis(octa-1,6-diene);tris(titanium(2+))?
The canonical SMILES for tetrakis(8-ethoxyocta-1,6-diene);tetrakis(3-methanidylhept-3-ene);tetrakis(octa-1,6-diene);tris(titanium(2+)) is C=CCCCC=CCOC[CH2-].C=CCCCC=CCOC[CH2-].C=CCCCC=CCOC[CH2-].C=CCCCC=CCOC[CH2-].C=CCCCC=C[CH2-].C=CCCCC=C[CH2-].C=CCCCC=C[CH2-].C=CCCCC=C[CH2-].[CH2-]C(=CCCC)CC.[CH2-]C(=CCCC)CC.[CH2-]C(=CCCC)CC.[CH2-]C(=CCCC)CC.[Ti+2].[Ti+2].[Ti+2].
What is the InChIKey of tetrakis(8-ethoxyocta-1,6-diene);tetrakis(3-methanidylhept-3-ene);tetrakis(octa-1,6-diene);tris(titanium(2+))?
The InChIKey is BJYUACSESWQZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H17O.4C8H15.4C8H13.3Ti/c4*1-3-5-6-7-8-9-10-11-4-2;4*1-4-6-7-8(3)5-2;4*1-3-5-7-8-6-4-2;;;/h4*3,8-9H,1-2,4-7,10H2;4*7H,3-6H2,1-2H3;4*3-5H,1-2,6-8H2;;;/q12*-1;3*+2.
What are the key properties of tetrakis(8-ethoxyocta-1,6-diene);tetrakis(3-methanidylhept-3-ene);tetrakis(octa-1,6-diene);tris(titanium(2+))?
tetrakis(8-ethoxyocta-1,6-diene);tetrakis(3-methanidylhept-3-ene);tetrakis(octa-1,6-diene);tris(titanium(2+)) has a molecular weight of 1638.18 g/mol, XLogP of 33.75, 56 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(8-ethoxyocta-1,6-diene);tetrakis(3-methanidylhept-3-ene);tetrakis(octa-1,6-diene);tris(titanium(2+)) is sourced from PubChem (CID 87877508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).