sodium 3-cyclopentyl-3-oxoprop-1-en-1-olate

C8H11NaO2 — CID 76951495

IUPACsodium 3-cyclopentyl-3-oxoprop-1-en-1-olate
SMILESO=C(C=C[O-])C1CCCC1.[Na+]
InChIInChI=1S/C8H12O2.Na/c9-6-5-8(10)7-3-1-2-4-7;/h5-7,9H,1-4H2;/q;+1/p-1
InChIKeyOXBBWENYQWSNEE-UHFFFAOYSA-M
MW162.16 g/mol
LogP-2.38
Rot. Bonds2

About sodium 3-cyclopentyl-3-oxoprop-1-en-1-olate

sodium 3-cyclopentyl-3-oxoprop-1-en-1-olate (PubChem CID 76951495) has the molecular formula C8H11NaO2 and a molecular weight of 162.16 g/mol. Its IUPAC name is sodium 3-cyclopentyl-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium 3-cyclopentyl-3-oxoprop-1-en-1-olate
PubChem CID76951495
Molecular FormulaC8H11NaO2
Molecular Weight162.16 g/mol
Exact Mass162.07
IUPAC Namesodium 3-cyclopentyl-3-oxoprop-1-en-1-olate
SMILESO=C(C=C[O-])C1CCCC1.[Na+]
InChIInChI=1S/C8H12O2.Na/c9-6-5-8(10)7-3-1-2-4-7;/h5-7,9H,1-4H2;/q;+1/p-1
InChIKeyOXBBWENYQWSNEE-UHFFFAOYSA-M
XLogP-2.38
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 5-2.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-cyclopentyl-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium 3-cyclopentyl-3-oxoprop-1-en-1-olate (CID 76951495) is sodium 3-cyclopentyl-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium 3-cyclopentyl-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium 3-cyclopentyl-3-oxoprop-1-en-1-olate is O=C(C=C[O-])C1CCCC1.[Na+].
What is the InChIKey of sodium 3-cyclopentyl-3-oxoprop-1-en-1-olate?
The InChIKey is OXBBWENYQWSNEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O2.Na/c9-6-5-8(10)7-3-1-2-4-7;/h5-7,9H,1-4H2;/q;+1/p-1.
What are the key properties of sodium 3-cyclopentyl-3-oxoprop-1-en-1-olate?
sodium 3-cyclopentyl-3-oxoprop-1-en-1-olate has a molecular weight of 162.16 g/mol, XLogP of -2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-cyclopentyl-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 76951495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).