cyclopenta-1,3-diene;bis(methanediol);titanium

C7H13O4Ti- — CID 174427753

IUPACcyclopenta-1,3-diene;bis(methanediol);titanium
SMILESOCO.OCO.[C-]1=CC=CC1.[Ti]
InChIInChI=1S/C5H5.2CH4O2.Ti/c1-2-4-5-3-1;2*2-1-3;/h1-3H,4H2;2*2-3H,1H2;/q-1;;;
InChIKeyAKDKAFMVTRRDTA-UHFFFAOYSA-N
MW209.04 g/mol
LogP-0.84
Rot. Bonds

About cyclopenta-1,3-diene;bis(methanediol);titanium

cyclopenta-1,3-diene;bis(methanediol);titanium (PubChem CID 174427753) has the molecular formula C7H13O4Ti- and a molecular weight of 209.04 g/mol. Its IUPAC name is cyclopenta-1,3-diene;bis(methanediol);titanium.

Molecular Properties

Compound Namecyclopenta-1,3-diene;bis(methanediol);titanium
PubChem CID174427753
Molecular FormulaC7H13O4Ti-
Molecular Weight209.04 g/mol
Exact Mass209.03
IUPAC Namecyclopenta-1,3-diene;bis(methanediol);titanium
SMILESOCO.OCO.[C-]1=CC=CC1.[Ti]
InChIInChI=1S/C5H5.2CH4O2.Ti/c1-2-4-5-3-1;2*2-1-3;/h1-3H,4H2;2*2-3H,1H2;/q-1;;;
InChIKeyAKDKAFMVTRRDTA-UHFFFAOYSA-N
XLogP-0.84
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.04
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 73455747
cyclopenta-1,3-diene;iridium(3+)
CID 19920890
cyclopenta-1,3-diene;zirconium(4+)
CID 22421333
cesium cyclopenta-1,3-diene
CID 18362255
tris(cyclopenta-1,3-diene);gold(3+)
CID 174872260
strontium bis(cyclopenta-1,3-diene)
CID 14513562
bis(cyclopenta-1,3-diene);iron(2+);methanol
CID 175123773
bis(cyclopenta-1,3-diene);methanol;titanium(2+)
CID 23439273
benzene;cyclopenta-1,3-diene;titanium;dihydrochloride
CID 174656990
hexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride
CID 21269223
zinc;carbanide;cyclopenta-1,3-diene
CID 23116545
carbanide;cyclopenta-1,3-diene;zinc
CID 173150447

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;bis(methanediol);titanium?
The IUPAC name of cyclopenta-1,3-diene;bis(methanediol);titanium (CID 174427753) is cyclopenta-1,3-diene;bis(methanediol);titanium.
What is the SMILES notation for cyclopenta-1,3-diene;bis(methanediol);titanium?
The canonical SMILES for cyclopenta-1,3-diene;bis(methanediol);titanium is OCO.OCO.[C-]1=CC=CC1.[Ti].
What is the InChIKey of cyclopenta-1,3-diene;bis(methanediol);titanium?
The InChIKey is AKDKAFMVTRRDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5.2CH4O2.Ti/c1-2-4-5-3-1;2*2-1-3;/h1-3H,4H2;2*2-3H,1H2;/q-1;;;.
What are the key properties of cyclopenta-1,3-diene;bis(methanediol);titanium?
cyclopenta-1,3-diene;bis(methanediol);titanium has a molecular weight of 209.04 g/mol, XLogP of -0.84, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;bis(methanediol);titanium is sourced from PubChem (CID 174427753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).