2-(1-butoxyethyl)cyclopenta-1,3-diene;titanium(3+);dichloride

C11H17Cl2OTi — CID 87977703

IUPAC2-(1-butoxyethyl)cyclopenta-1,3-diene;titanium(3+);dichloride
SMILESCCCCOC(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C11H17O.2ClH.Ti/c1-3-4-9-12-10(2)11-7-5-6-8-11;;;/h5,7,10H,3-4,6,9H2,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyVWHYTMKMIJZHJV-UHFFFAOYSA-L
MW284.03 g/mol
LogP-3.11
Rot. Bonds5

About 2-(1-butoxyethyl)cyclopenta-1,3-diene;titanium(3+);dichloride

2-(1-butoxyethyl)cyclopenta-1,3-diene;titanium(3+);dichloride (PubChem CID 87977703) has the molecular formula C11H17Cl2OTi and a molecular weight of 284.03 g/mol. Its IUPAC name is 2-(1-butoxyethyl)cyclopenta-1,3-diene;titanium(3+);dichloride.

Molecular Properties

Compound Name2-(1-butoxyethyl)cyclopenta-1,3-diene;titanium(3+);dichloride
PubChem CID87977703
Molecular FormulaC11H17Cl2OTi
Molecular Weight284.03 g/mol
Exact Mass283.01
IUPAC Name2-(1-butoxyethyl)cyclopenta-1,3-diene;titanium(3+);dichloride
SMILESCCCCOC(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C11H17O.2ClH.Ti/c1-3-4-9-12-10(2)11-7-5-6-8-11;;;/h5,7,10H,3-4,6,9H2,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyVWHYTMKMIJZHJV-UHFFFAOYSA-L
XLogP-3.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.03
LogP ≤ 5-3.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-butan-2-ylcyclopenta-1,3-diene
CID 23120725
bis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+)
CID 22023571
manganese(2+);bis(2-propan-2-ylcyclopenta-1,3-diene)
CID 68843946
hafnium(4+);bis(2-pentylcyclopenta-1,3-diene);dichloride
CID 22325444
tetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
CID 22311232
3-butoxy-2-cyclopenta-1,4-dien-1-ylthiophene;titanium(3+);dichloride
CID 174437948
manganese;2-pentylcyclopenta-1,3-diene
CID 174921079
2-butylcyclopenta-1,3-diene;hafnium;dibromide
CID 174700616
sodium 2-pentylcyclopenta-1,3-diene
CID 173389427
bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride
CID 88592709
bis(2-heptylcyclopenta-1,3-diene);iron(2+)
CID 20531351
bis(2-butylcyclopenta-1,3-diene);ethyl hypochlorite;zirconium(2+)
CID 21225716

Frequently Asked Questions

What is the IUPAC name of 2-(1-butoxyethyl)cyclopenta-1,3-diene;titanium(3+);dichloride?
The IUPAC name of 2-(1-butoxyethyl)cyclopenta-1,3-diene;titanium(3+);dichloride (CID 87977703) is 2-(1-butoxyethyl)cyclopenta-1,3-diene;titanium(3+);dichloride.
What is the SMILES notation for 2-(1-butoxyethyl)cyclopenta-1,3-diene;titanium(3+);dichloride?
The canonical SMILES for 2-(1-butoxyethyl)cyclopenta-1,3-diene;titanium(3+);dichloride is CCCCOC(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 2-(1-butoxyethyl)cyclopenta-1,3-diene;titanium(3+);dichloride?
The InChIKey is VWHYTMKMIJZHJV-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H17O.2ClH.Ti/c1-3-4-9-12-10(2)11-7-5-6-8-11;;;/h5,7,10H,3-4,6,9H2,1-2H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-(1-butoxyethyl)cyclopenta-1,3-diene;titanium(3+);dichloride?
2-(1-butoxyethyl)cyclopenta-1,3-diene;titanium(3+);dichloride has a molecular weight of 284.03 g/mol, XLogP of -3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butoxyethyl)cyclopenta-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87977703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).