2-ethylpent-4-en-1-olate

C7H13O- — CID 59551649

IUPAC2-ethylpent-4-en-1-olate
SMILESC=CCC(CC)C[O-]
InChIInChI=1S/C7H13O/c1-3-5-7(4-2)6-8/h3,7H,1,4-6H2,2H3/q-1
InChIKeyCLRZOEKVPAWSLM-UHFFFAOYSA-N
MW113.18 g/mol
LogP0.95
Rot. Bonds4

About 2-ethylpent-4-en-1-olate

2-ethylpent-4-en-1-olate (PubChem CID 59551649) has the molecular formula C7H13O- and a molecular weight of 113.18 g/mol. Its IUPAC name is 2-ethylpent-4-en-1-olate.

Molecular Properties

Compound Name2-ethylpent-4-en-1-olate
PubChem CID59551649
Molecular FormulaC7H13O-
Molecular Weight113.18 g/mol
Exact Mass113.10
IUPAC Name2-ethylpent-4-en-1-olate
SMILESC=CCC(CC)C[O-]
InChIInChI=1S/C7H13O/c1-3-5-7(4-2)6-8/h3,7H,1,4-6H2,2H3/q-1
InChIKeyCLRZOEKVPAWSLM-UHFFFAOYSA-N
XLogP0.95
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.18
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylpent-4-en-1-olate?
The IUPAC name of 2-ethylpent-4-en-1-olate (CID 59551649) is 2-ethylpent-4-en-1-olate.
What is the SMILES notation for 2-ethylpent-4-en-1-olate?
The canonical SMILES for 2-ethylpent-4-en-1-olate is C=CCC(CC)C[O-].
What is the InChIKey of 2-ethylpent-4-en-1-olate?
The InChIKey is CLRZOEKVPAWSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O/c1-3-5-7(4-2)6-8/h3,7H,1,4-6H2,2H3/q-1.
What are the key properties of 2-ethylpent-4-en-1-olate?
2-ethylpent-4-en-1-olate has a molecular weight of 113.18 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylpent-4-en-1-olate is sourced from PubChem (CID 59551649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).