bis(8-ethoxyocta-1,6-diene);bis(2-octa-2,7-dienoxyethanol);oxotitanium(2+)

C40H70O7Ti — CID 87836311

IUPACbis(8-ethoxyocta-1,6-diene);bis(2-octa-2,7-dienoxyethanol);oxotitanium(2+)
SMILESC=CCCCC=CCOCCO.C=CCCCC=CCOCCO.C=CCCCC=CCOC[CH2-].C=CCCCC=CCOC[CH2-].O=[Ti+2]
InChIInChI=1S/2C10H18O2.2C10H17O.O.Ti/c2*1-2-3-4-5-6-7-9-12-10-8-11;2*1-3-5-6-7-8-9-10-11-4-2;;/h2*2,6-7,11H,1,3-5,8-10H2;2*3,8-9H,1-2,4-7,10H2;;/q;;2*-1;;+2
InChIKeyLXJDXHUARVZZOJ-UHFFFAOYSA-N
MW710.86 g/mol
LogP9.19
Rot. Bonds30

About bis(8-ethoxyocta-1,6-diene);bis(2-octa-2,7-dienoxyethanol);oxotitanium(2+)

bis(8-ethoxyocta-1,6-diene);bis(2-octa-2,7-dienoxyethanol);oxotitanium(2+) (PubChem CID 87836311) has the molecular formula C40H70O7Ti and a molecular weight of 710.86 g/mol. Its IUPAC name is bis(8-ethoxyocta-1,6-diene);bis(2-octa-2,7-dienoxyethanol);oxotitanium(2+).

Molecular Properties

Compound Namebis(8-ethoxyocta-1,6-diene);bis(2-octa-2,7-dienoxyethanol);oxotitanium(2+)
PubChem CID87836311
Molecular FormulaC40H70O7Ti
Molecular Weight710.86 g/mol
Exact Mass710.46
IUPAC Namebis(8-ethoxyocta-1,6-diene);bis(2-octa-2,7-dienoxyethanol);oxotitanium(2+)
SMILESC=CCCCC=CCOCCO.C=CCCCC=CCOCCO.C=CCCCC=CCOC[CH2-].C=CCCCC=CCOC[CH2-].O=[Ti+2]
InChIInChI=1S/2C10H18O2.2C10H17O.O.Ti/c2*1-2-3-4-5-6-7-9-12-10-8-11;2*1-3-5-6-7-8-9-10-11-4-2;;/h2*2,6-7,11H,1,3-5,8-10H2;2*3,8-9H,1-2,4-7,10H2;;/q;;2*-1;;+2
InChIKeyLXJDXHUARVZZOJ-UHFFFAOYSA-N
XLogP9.19
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.86
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[2-[2-[2-(2-octa-2,7-dienoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 87170296
bis(2-octa-2,7-dienoxyethyl) but-2-enedioate
CID 91193780
(6E)-8-(2-methoxyethoxy)octa-1,6-diene
CID 11344418
9-nona-2,8-dienoxynona-1,7-diene
CID 174408599
tetrakis(8-ethoxyocta-1,6-diene);tetrakis(3-methanidylhept-3-ene);tetrakis(octa-1,6-diene);tris(titanium(2+))
CID 87877508
dodeca-1,6,11-triene
CID 548864
2-[(4E)-octa-4,7-dienoxy]ethanol
CID 87090687
2-octa-4,7-dienoxyethanol
CID 123490176
2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 14619770
2-[2-[2-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 14619769
[(2E)-octa-2,7-dienyl] prop-2-enoate
CID 12861169
2-penta-2,4-dienoxyethanol
CID 141172207

Frequently Asked Questions

What is the IUPAC name of bis(8-ethoxyocta-1,6-diene);bis(2-octa-2,7-dienoxyethanol);oxotitanium(2+)?
The IUPAC name of bis(8-ethoxyocta-1,6-diene);bis(2-octa-2,7-dienoxyethanol);oxotitanium(2+) (CID 87836311) is bis(8-ethoxyocta-1,6-diene);bis(2-octa-2,7-dienoxyethanol);oxotitanium(2+).
What is the SMILES notation for bis(8-ethoxyocta-1,6-diene);bis(2-octa-2,7-dienoxyethanol);oxotitanium(2+)?
The canonical SMILES for bis(8-ethoxyocta-1,6-diene);bis(2-octa-2,7-dienoxyethanol);oxotitanium(2+) is C=CCCCC=CCOCCO.C=CCCCC=CCOCCO.C=CCCCC=CCOC[CH2-].C=CCCCC=CCOC[CH2-].O=[Ti+2].
What is the InChIKey of bis(8-ethoxyocta-1,6-diene);bis(2-octa-2,7-dienoxyethanol);oxotitanium(2+)?
The InChIKey is LXJDXHUARVZZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H18O2.2C10H17O.O.Ti/c2*1-2-3-4-5-6-7-9-12-10-8-11;2*1-3-5-6-7-8-9-10-11-4-2;;/h2*2,6-7,11H,1,3-5,8-10H2;2*3,8-9H,1-2,4-7,10H2;;/q;;2*-1;;+2.
What are the key properties of bis(8-ethoxyocta-1,6-diene);bis(2-octa-2,7-dienoxyethanol);oxotitanium(2+)?
bis(8-ethoxyocta-1,6-diene);bis(2-octa-2,7-dienoxyethanol);oxotitanium(2+) has a molecular weight of 710.86 g/mol, XLogP of 9.19, 30 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-ethoxyocta-1,6-diene);bis(2-octa-2,7-dienoxyethanol);oxotitanium(2+) is sourced from PubChem (CID 87836311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).