cyclopenta-1,3-diene;propanoic acid;titanium

C14H23O6Ti- — CID 18781001

IUPACcyclopenta-1,3-diene;propanoic acid;titanium
SMILESCCC(=O)O.CCC(=O)O.CCC(=O)O.[C-]1=CC=CC1.[Ti]
InChIInChI=1S/C5H5.3C3H6O2.Ti/c1-2-4-5-3-1;3*1-2-3(4)5;/h1-3H,4H2;3*2H2,1H3,(H,4,5);/q-1;;;;
InChIKeyPHUNVLDJHFLTOI-UHFFFAOYSA-N
MW335.20 g/mol
LogP2.75
Rot. Bonds3

About cyclopenta-1,3-diene;propanoic acid;titanium

cyclopenta-1,3-diene;propanoic acid;titanium (PubChem CID 18781001) has the molecular formula C14H23O6Ti- and a molecular weight of 335.20 g/mol. Its IUPAC name is cyclopenta-1,3-diene;propanoic acid;titanium.

Molecular Properties

Compound Namecyclopenta-1,3-diene;propanoic acid;titanium
PubChem CID18781001
Molecular FormulaC14H23O6Ti-
Molecular Weight335.20 g/mol
Exact Mass335.10
IUPAC Namecyclopenta-1,3-diene;propanoic acid;titanium
SMILESCCC(=O)O.CCC(=O)O.CCC(=O)O.[C-]1=CC=CC1.[Ti]
InChIInChI=1S/C5H5.3C3H6O2.Ti/c1-2-4-5-3-1;3*1-2-3(4)5;/h1-3H,4H2;3*2H2,1H3,(H,4,5);/q-1;;;;
InChIKeyPHUNVLDJHFLTOI-UHFFFAOYSA-N
XLogP2.75
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 cyclopenta-1,3-diene;propanoic acid;titanium?
The IUPAC name of cyclopenta-1,3-diene;propanoic acid;titanium (CID 18781001) is cyclopenta-1,3-diene;propanoic acid;titanium.
What is the SMILES notation for cyclopenta-1,3-diene;propanoic acid;titanium?
The canonical SMILES for cyclopenta-1,3-diene;propanoic acid;titanium is CCC(=O)O.CCC(=O)O.CCC(=O)O.[C-]1=CC=CC1.[Ti].
What is the InChIKey of cyclopenta-1,3-diene;propanoic acid;titanium?
The InChIKey is PHUNVLDJHFLTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5.3C3H6O2.Ti/c1-2-4-5-3-1;3*1-2-3(4)5;/h1-3H,4H2;3*2H2,1H3,(H,4,5);/q-1;;;;.
What are the key properties of cyclopenta-1,3-diene;propanoic acid;titanium?
cyclopenta-1,3-diene;propanoic acid;titanium has a molecular weight of 335.20 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;propanoic acid;titanium is sourced from PubChem (CID 18781001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).