4-propoxypent-4-en-2-one

C8H14O2 — CID 164597165

IUPAC4-propoxypent-4-en-2-one
SMILESC=C(CC(C)=O)OCCC
InChIInChI=1S/C8H14O2/c1-4-5-10-8(3)6-7(2)9/h3-6H2,1-2H3
InChIKeyZTNZCJRWOHLBJU-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.91
Rot. Bonds5

About 4-propoxypent-4-en-2-one

4-propoxypent-4-en-2-one (PubChem CID 164597165) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 4-propoxypent-4-en-2-one.

Molecular Properties

Compound Name4-propoxypent-4-en-2-one
PubChem CID164597165
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name4-propoxypent-4-en-2-one
SMILESC=C(CC(C)=O)OCCC
InChIInChI=1S/C8H14O2/c1-4-5-10-8(3)6-7(2)9/h3-6H2,1-2H3
InChIKeyZTNZCJRWOHLBJU-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propoxypent-4-en-2-one?
The IUPAC name of 4-propoxypent-4-en-2-one (CID 164597165) is 4-propoxypent-4-en-2-one.
What is the SMILES notation for 4-propoxypent-4-en-2-one?
The canonical SMILES for 4-propoxypent-4-en-2-one is C=C(CC(C)=O)OCCC.
What is the InChIKey of 4-propoxypent-4-en-2-one?
The InChIKey is ZTNZCJRWOHLBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-5-10-8(3)6-7(2)9/h3-6H2,1-2H3.
What are the key properties of 4-propoxypent-4-en-2-one?
4-propoxypent-4-en-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxypent-4-en-2-one is sourced from PubChem (CID 164597165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).