(E)-hept-2-ene;tris(propan-2-ol);titanium

C16H37O3Ti- — CID 154676184

IUPAC(E)-hept-2-ene;tris(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.CC(C)O.[CH2-]CCC/C=C/C.[Ti]
InChIInChI=1S/C7H13.3C3H8O.Ti/c1-3-5-7-6-4-2;3*1-3(2)4;/h4,6H,1,3,5,7H2,2H3;3*3-4H,1-2H3;/q-1;;;;/b6-4+;;;;
InChIKeyPNKYCJJXDMCZJJ-MVWLXSBUSA-N
MW325.34 g/mol
LogP3.73
Rot. Bonds3

About (E)-hept-2-ene;tris(propan-2-ol);titanium

(E)-hept-2-ene;tris(propan-2-ol);titanium (PubChem CID 154676184) has the molecular formula C16H37O3Ti- and a molecular weight of 325.34 g/mol. Its IUPAC name is (E)-hept-2-ene;tris(propan-2-ol);titanium.

Molecular Properties

Compound Name(E)-hept-2-ene;tris(propan-2-ol);titanium
PubChem CID154676184
Molecular FormulaC16H37O3Ti-
Molecular Weight325.34 g/mol
Exact Mass325.22
IUPAC Name(E)-hept-2-ene;tris(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.CC(C)O.[CH2-]CCC/C=C/C.[Ti]
InChIInChI=1S/C7H13.3C3H8O.Ti/c1-3-5-7-6-4-2;3*1-3(2)4;/h4,6H,1,3,5,7H2,2H3;3*3-4H,1-2H3;/q-1;;;;/b6-4+;;;;
InChIKeyPNKYCJJXDMCZJJ-MVWLXSBUSA-N
XLogP3.73
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (E)-hept-2-ene;tris(propan-2-ol);titanium?
The IUPAC name of (E)-hept-2-ene;tris(propan-2-ol);titanium (CID 154676184) is (E)-hept-2-ene;tris(propan-2-ol);titanium.
What is the SMILES notation for (E)-hept-2-ene;tris(propan-2-ol);titanium?
The canonical SMILES for (E)-hept-2-ene;tris(propan-2-ol);titanium is CC(C)O.CC(C)O.CC(C)O.[CH2-]CCC/C=C/C.[Ti].
What is the InChIKey of (E)-hept-2-ene;tris(propan-2-ol);titanium?
The InChIKey is PNKYCJJXDMCZJJ-MVWLXSBUSA-N. The full InChI is InChI=1S/C7H13.3C3H8O.Ti/c1-3-5-7-6-4-2;3*1-3(2)4;/h4,6H,1,3,5,7H2,2H3;3*3-4H,1-2H3;/q-1;;;;/b6-4+;;;;.
What are the key properties of (E)-hept-2-ene;tris(propan-2-ol);titanium?
(E)-hept-2-ene;tris(propan-2-ol);titanium has a molecular weight of 325.34 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-hept-2-ene;tris(propan-2-ol);titanium is sourced from PubChem (CID 154676184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).