1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;ethanolate;titanium(4+)

C18H28O3Ti — CID 173327011

IUPAC1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;ethanolate;titanium(4+)
SMILESCC[O-].CC[O-].CC[O-].[CH2-]C(C1=CC=CC1)C1=CC=CC1.[Ti+4]
InChIInChI=1S/C12H13.3C2H5O.Ti/c1-10(11-6-2-3-7-11)12-8-4-5-9-12;3*1-2-3;/h2-6,8,10H,1,7,9H2;3*2H2,1H3;/q4*-1;+4
InChIKeyRTAWDPTVACKTRW-UHFFFAOYSA-N
MW340.29 g/mol
LogP1.31
Rot. Bonds2

About 1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;ethanolate;titanium(4+)

1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;ethanolate;titanium(4+) (PubChem CID 173327011) has the molecular formula C18H28O3Ti and a molecular weight of 340.29 g/mol. Its IUPAC name is 1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;ethanolate;titanium(4+).

Molecular Properties

Compound Name1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;ethanolate;titanium(4+)
PubChem CID173327011
Molecular FormulaC18H28O3Ti
Molecular Weight340.29 g/mol
Exact Mass340.15
IUPAC Name1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;ethanolate;titanium(4+)
SMILESCC[O-].CC[O-].CC[O-].[CH2-]C(C1=CC=CC1)C1=CC=CC1.[Ti+4]
InChIInChI=1S/C12H13.3C2H5O.Ti/c1-10(11-6-2-3-7-11)12-8-4-5-9-12;3*1-2-3;/h2-6,8,10H,1,7,9H2;3*2H2,1H3;/q4*-1;+4
InChIKeyRTAWDPTVACKTRW-UHFFFAOYSA-N
XLogP1.31
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 51.31
H-Bond Donors ≤ 50
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 1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;ethanolate;titanium(4+)?
The IUPAC name of 1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;ethanolate;titanium(4+) (CID 173327011) is 1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;ethanolate;titanium(4+).
What is the SMILES notation for 1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;ethanolate;titanium(4+)?
The canonical SMILES for 1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;ethanolate;titanium(4+) is CC[O-].CC[O-].CC[O-].[CH2-]C(C1=CC=CC1)C1=CC=CC1.[Ti+4].
What is the InChIKey of 1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;ethanolate;titanium(4+)?
The InChIKey is RTAWDPTVACKTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13.3C2H5O.Ti/c1-10(11-6-2-3-7-11)12-8-4-5-9-12;3*1-2-3;/h2-6,8,10H,1,7,9H2;3*2H2,1H3;/q4*-1;+4.
What are the key properties of 1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;ethanolate;titanium(4+)?
1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;ethanolate;titanium(4+) has a molecular weight of 340.29 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;ethanolate;titanium(4+) is sourced from PubChem (CID 173327011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).