dioxotitanium;tetradeca-1,3-diene

C14H26O2Ti — CID 174751058

IUPACdioxotitanium;tetradeca-1,3-diene
SMILESC=CC=CCCCCCCCCCC.O=[Ti]=O
InChIInChI=1S/C14H26.2O.Ti/c1-3-5-7-9-11-13-14-12-10-8-6-4-2;;;/h3,5,7H,1,4,6,8-14H2,2H3;;;
InChIKeyYGHXRFLCUALZFP-UHFFFAOYSA-N
MW274.23 g/mol
LogP5.02
Rot. Bonds10

About dioxotitanium;tetradeca-1,3-diene

dioxotitanium;tetradeca-1,3-diene (PubChem CID 174751058) has the molecular formula C14H26O2Ti and a molecular weight of 274.23 g/mol. Its IUPAC name is dioxotitanium;tetradeca-1,3-diene.

Molecular Properties

Compound Namedioxotitanium;tetradeca-1,3-diene
PubChem CID174751058
Molecular FormulaC14H26O2Ti
Molecular Weight274.23 g/mol
Exact Mass274.14
IUPAC Namedioxotitanium;tetradeca-1,3-diene
SMILESC=CC=CCCCCCCCCCC.O=[Ti]=O
InChIInChI=1S/C14H26.2O.Ti/c1-3-5-7-9-11-13-14-12-10-8-6-4-2;;;/h3,5,7H,1,4,6,8-14H2,2H3;;;
InChIKeyYGHXRFLCUALZFP-UHFFFAOYSA-N
XLogP5.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.23
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-heptadeca-1,3,9-triene
CID 175589298
hexadeca-1,3,8-triene
CID 174048674
undeca-1,3-diene;undec-1-ene
CID 159743461
hexacosa-1,3,5,7,9,11,13,15,17-nonaene
CID 91421045
octadeca-1,3,5,7,9,11-hexaene
CID 90906281
tricosa-1,3,5,7-tetraene
CID 90704431
(3E,5E,7E,9E,11E,13E,15E)-triaconta-1,3,5,7,9,11,13,15-octaene
CID 173021038
henicosa-1,3,5,7,9,11,13-heptaene
CID 90898845
(3E,5E,7E,9E,11E,13E)-tricosa-1,3,5,7,9,11,13-heptaene
CID 173020960
hecta-1,3,5,7,9,11,13,15,17,19-decaene
CID 173395996
hexane;(11E)-tetradeca-11,13-dien-1-ol
CID 175020662
bis((3E)-octa-1,3-diene);ruthenium
CID 173228817

Frequently Asked Questions

What is the IUPAC name of dioxotitanium;tetradeca-1,3-diene?
The IUPAC name of dioxotitanium;tetradeca-1,3-diene (CID 174751058) is dioxotitanium;tetradeca-1,3-diene.
What is the SMILES notation for dioxotitanium;tetradeca-1,3-diene?
The canonical SMILES for dioxotitanium;tetradeca-1,3-diene is C=CC=CCCCCCCCCCC.O=[Ti]=O.
What is the InChIKey of dioxotitanium;tetradeca-1,3-diene?
The InChIKey is YGHXRFLCUALZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26.2O.Ti/c1-3-5-7-9-11-13-14-12-10-8-6-4-2;;;/h3,5,7H,1,4,6,8-14H2,2H3;;;.
What are the key properties of dioxotitanium;tetradeca-1,3-diene?
dioxotitanium;tetradeca-1,3-diene has a molecular weight of 274.23 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dioxotitanium;tetradeca-1,3-diene is sourced from PubChem (CID 174751058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).