1,2,3,5,5-pentamethylcyclopenta-1,3-diene;propan-2-one;titanium

C13H21OTi- — CID 88593550

IUPAC1,2,3,5,5-pentamethylcyclopenta-1,3-diene;propan-2-one;titanium
SMILESCC(C)=O.CC1=[C-]C(C)(C)C(C)=C1C.[Ti]
InChIInChI=1S/C10H15.C3H6O.Ti/c1-7-6-10(4,5)9(3)8(7)2;1-3(2)4;/h1-5H3;1-2H3;/q-1;;
InChIKeyVQSHRMAIUIGJCO-UHFFFAOYSA-N
MW241.18 g/mol
LogP3.70
Rot. Bonds

About 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;propan-2-one;titanium

1,2,3,5,5-pentamethylcyclopenta-1,3-diene;propan-2-one;titanium (PubChem CID 88593550) has the molecular formula C13H21OTi- and a molecular weight of 241.18 g/mol. Its IUPAC name is 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;propan-2-one;titanium.

Molecular Properties

Compound Name1,2,3,5,5-pentamethylcyclopenta-1,3-diene;propan-2-one;titanium
PubChem CID88593550
Molecular FormulaC13H21OTi-
Molecular Weight241.18 g/mol
Exact Mass241.11
IUPAC Name1,2,3,5,5-pentamethylcyclopenta-1,3-diene;propan-2-one;titanium
SMILESCC(C)=O.CC1=[C-]C(C)(C)C(C)=C1C.[Ti]
InChIInChI=1S/C10H15.C3H6O.Ti/c1-7-6-10(4,5)9(3)8(7)2;1-3(2)4;/h1-5H3;1-2H3;/q-1;;
InChIKeyVQSHRMAIUIGJCO-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.18
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;propan-2-one;titanium?
The IUPAC name of 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;propan-2-one;titanium (CID 88593550) is 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;propan-2-one;titanium.
What is the SMILES notation for 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;propan-2-one;titanium?
The canonical SMILES for 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;propan-2-one;titanium is CC(C)=O.CC1=[C-]C(C)(C)C(C)=C1C.[Ti].
What is the InChIKey of 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;propan-2-one;titanium?
The InChIKey is VQSHRMAIUIGJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15.C3H6O.Ti/c1-7-6-10(4,5)9(3)8(7)2;1-3(2)4;/h1-5H3;1-2H3;/q-1;;.
What are the key properties of 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;propan-2-one;titanium?
1,2,3,5,5-pentamethylcyclopenta-1,3-diene;propan-2-one;titanium has a molecular weight of 241.18 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;propan-2-one;titanium is sourced from PubChem (CID 88593550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).