acetyl pent-2-enoate

C7H10O3 — CID 139664955

IUPACacetyl pent-2-enoate
SMILESCCC=CC(=O)OC(C)=O
InChIInChI=1S/C7H10O3/c1-3-4-5-7(9)10-6(2)8/h4-5H,3H2,1-2H3
InChIKeyHVJDGZZISBAFFV-UHFFFAOYSA-N
MW142.15 g/mol
LogP1.04
Rot. Bonds2

About acetyl pent-2-enoate

acetyl pent-2-enoate (PubChem CID 139664955) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is acetyl pent-2-enoate.

Molecular Properties

Compound Nameacetyl pent-2-enoate
PubChem CID139664955
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Nameacetyl pent-2-enoate
SMILESCCC=CC(=O)OC(C)=O
InChIInChI=1S/C7H10O3/c1-3-4-5-7(9)10-6(2)8/h4-5H,3H2,1-2H3
InChIKeyHVJDGZZISBAFFV-UHFFFAOYSA-N
XLogP1.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl pent-2-enoate?
The IUPAC name of acetyl pent-2-enoate (CID 139664955) is acetyl pent-2-enoate.
What is the SMILES notation for acetyl pent-2-enoate?
The canonical SMILES for acetyl pent-2-enoate is CCC=CC(=O)OC(C)=O.
What is the InChIKey of acetyl pent-2-enoate?
The InChIKey is HVJDGZZISBAFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-3-4-5-7(9)10-6(2)8/h4-5H,3H2,1-2H3.
What are the key properties of acetyl pent-2-enoate?
acetyl pent-2-enoate has a molecular weight of 142.15 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl pent-2-enoate is sourced from PubChem (CID 139664955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).