sodium 2-butan-2-ylcyclopenta-1,3-diene

C9H13Na — CID 23120725

IUPACsodium 2-butan-2-ylcyclopenta-1,3-diene
SMILESCCC(C)C1=[C-]CC=C1.[Na+]
InChIInChI=1S/C9H13.Na/c1-3-8(2)9-6-4-5-7-9;/h4,6,8H,3,5H2,1-2H3;/q-1;+1
InChIKeyOCXPVGJCASOOFI-UHFFFAOYSA-N
MW144.19 g/mol
LogP-0.27
Rot. Bonds2

About sodium 2-butan-2-ylcyclopenta-1,3-diene

sodium 2-butan-2-ylcyclopenta-1,3-diene (PubChem CID 23120725) has the molecular formula C9H13Na and a molecular weight of 144.19 g/mol. Its IUPAC name is sodium 2-butan-2-ylcyclopenta-1,3-diene.

Molecular Properties

Compound Namesodium 2-butan-2-ylcyclopenta-1,3-diene
PubChem CID23120725
Molecular FormulaC9H13Na
Molecular Weight144.19 g/mol
Exact Mass144.09
IUPAC Namesodium 2-butan-2-ylcyclopenta-1,3-diene
SMILESCCC(C)C1=[C-]CC=C1.[Na+]
InChIInChI=1S/C9H13.Na/c1-3-8(2)9-6-4-5-7-9;/h4,6,8H,3,5H2,1-2H3;/q-1;+1
InChIKeyOCXPVGJCASOOFI-UHFFFAOYSA-N
XLogP-0.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 sodium 2-butan-2-ylcyclopenta-1,3-diene?
The IUPAC name of sodium 2-butan-2-ylcyclopenta-1,3-diene (CID 23120725) is sodium 2-butan-2-ylcyclopenta-1,3-diene.
What is the SMILES notation for sodium 2-butan-2-ylcyclopenta-1,3-diene?
The canonical SMILES for sodium 2-butan-2-ylcyclopenta-1,3-diene is CCC(C)C1=[C-]CC=C1.[Na+].
What is the InChIKey of sodium 2-butan-2-ylcyclopenta-1,3-diene?
The InChIKey is OCXPVGJCASOOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13.Na/c1-3-8(2)9-6-4-5-7-9;/h4,6,8H,3,5H2,1-2H3;/q-1;+1.
What are the key properties of sodium 2-butan-2-ylcyclopenta-1,3-diene?
sodium 2-butan-2-ylcyclopenta-1,3-diene has a molecular weight of 144.19 g/mol, XLogP of -0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-butan-2-ylcyclopenta-1,3-diene is sourced from PubChem (CID 23120725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).