bis(cyclopenta-1,3-diene);bis(prop-2-ynoic acid);titanium(2+)

C16H14O4Ti — CID 18781077

IUPACbis(cyclopenta-1,3-diene);bis(prop-2-ynoic acid);titanium(2+)
SMILESC#CC(=O)O.C#CC(=O)O.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+2]
InChIInChI=1S/2C5H5.2C3H2O2.Ti/c2*1-2-4-5-3-1;2*1-2-3(4)5;/h2*1-3H,4H2;2*1H,(H,4,5);/q2*-1;;;+2
InChIKeyBTUMFYFCCLNOQG-UHFFFAOYSA-N
MW318.15 g/mol
LogP2.02
Rot. Bonds

About bis(cyclopenta-1,3-diene);bis(prop-2-ynoic acid);titanium(2+)

bis(cyclopenta-1,3-diene);bis(prop-2-ynoic acid);titanium(2+) (PubChem CID 18781077) has the molecular formula C16H14O4Ti and a molecular weight of 318.15 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(prop-2-ynoic acid);titanium(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(prop-2-ynoic acid);titanium(2+)
PubChem CID18781077
Molecular FormulaC16H14O4Ti
Molecular Weight318.15 g/mol
Exact Mass318.04
IUPAC Namebis(cyclopenta-1,3-diene);bis(prop-2-ynoic acid);titanium(2+)
SMILESC#CC(=O)O.C#CC(=O)O.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+2]
InChIInChI=1S/2C5H5.2C3H2O2.Ti/c2*1-2-4-5-3-1;2*1-2-3(4)5;/h2*1-3H,4H2;2*1H,(H,4,5);/q2*-1;;;+2
InChIKeyBTUMFYFCCLNOQG-UHFFFAOYSA-N
XLogP2.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(prop-2-ynoic acid);titanium(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(prop-2-ynoic acid);titanium(2+) (CID 18781077) is bis(cyclopenta-1,3-diene);bis(prop-2-ynoic acid);titanium(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(prop-2-ynoic acid);titanium(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(prop-2-ynoic acid);titanium(2+) is C#CC(=O)O.C#CC(=O)O.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+2].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(prop-2-ynoic acid);titanium(2+)?
The InChIKey is BTUMFYFCCLNOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.2C3H2O2.Ti/c2*1-2-4-5-3-1;2*1-2-3(4)5;/h2*1-3H,4H2;2*1H,(H,4,5);/q2*-1;;;+2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(prop-2-ynoic acid);titanium(2+)?
bis(cyclopenta-1,3-diene);bis(prop-2-ynoic acid);titanium(2+) has a molecular weight of 318.15 g/mol, XLogP of 2.02, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(prop-2-ynoic acid);titanium(2+) is sourced from PubChem (CID 18781077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).