carbanide;formic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+)

C13H23O2Ti — CID 18781129

IUPACcarbanide;formic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+)
SMILESCC1=[C-]C(C)(C)C(C)=C1C.O=CO.[CH3-].[CH3-].[Ti+3]
InChIInChI=1S/C10H15.CH2O2.2CH3.Ti/c1-7-6-10(4,5)9(3)8(7)2;2-1-3;;;/h1-5H3;1H,(H,2,3);2*1H3;/q-1;;2*-1;+3
InChIKeyXLCNJFLSGOPOLD-UHFFFAOYSA-N
MW259.19 g/mol
LogP3.71
Rot. Bonds

About carbanide;formic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+)

carbanide;formic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+) (PubChem CID 18781129) has the molecular formula C13H23O2Ti and a molecular weight of 259.19 g/mol. Its IUPAC name is carbanide;formic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+).

Molecular Properties

Compound Namecarbanide;formic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+)
PubChem CID18781129
Molecular FormulaC13H23O2Ti
Molecular Weight259.19 g/mol
Exact Mass259.12
IUPAC Namecarbanide;formic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+)
SMILESCC1=[C-]C(C)(C)C(C)=C1C.O=CO.[CH3-].[CH3-].[Ti+3]
InChIInChI=1S/C10H15.CH2O2.2CH3.Ti/c1-7-6-10(4,5)9(3)8(7)2;2-1-3;;;/h1-5H3;1H,(H,2,3);2*1H3;/q-1;;2*-1;+3
InChIKeyXLCNJFLSGOPOLD-UHFFFAOYSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;formic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+)?
The IUPAC name of carbanide;formic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+) (CID 18781129) is carbanide;formic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+).
What is the SMILES notation for carbanide;formic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+)?
The canonical SMILES for carbanide;formic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+) is CC1=[C-]C(C)(C)C(C)=C1C.O=CO.[CH3-].[CH3-].[Ti+3].
What is the InChIKey of carbanide;formic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+)?
The InChIKey is XLCNJFLSGOPOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15.CH2O2.2CH3.Ti/c1-7-6-10(4,5)9(3)8(7)2;2-1-3;;;/h1-5H3;1H,(H,2,3);2*1H3;/q-1;;2*-1;+3.
What are the key properties of carbanide;formic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+)?
carbanide;formic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+) has a molecular weight of 259.19 g/mol, XLogP of 3.71, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;formic acid;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;titanium(3+) is sourced from PubChem (CID 18781129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).