4-formylpent-4-en-2-yl acetate

C8H12O3 — CID 18991520

IUPAC4-formylpent-4-en-2-yl acetate
SMILESC=C(C=O)CC(C)OC(C)=O
InChIInChI=1S/C8H12O3/c1-6(5-9)4-7(2)11-8(3)10/h5,7H,1,4H2,2-3H3
InChIKeyADXUWCJMKBXLQA-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds4

About 4-formylpent-4-en-2-yl acetate

4-formylpent-4-en-2-yl acetate (PubChem CID 18991520) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4-formylpent-4-en-2-yl acetate.

Molecular Properties

Compound Name4-formylpent-4-en-2-yl acetate
PubChem CID18991520
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4-formylpent-4-en-2-yl acetate
SMILESC=C(C=O)CC(C)OC(C)=O
InChIInChI=1S/C8H12O3/c1-6(5-9)4-7(2)11-8(3)10/h5,7H,1,4H2,2-3H3
InChIKeyADXUWCJMKBXLQA-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-formylpent-4-en-2-yl acetate?
The IUPAC name of 4-formylpent-4-en-2-yl acetate (CID 18991520) is 4-formylpent-4-en-2-yl acetate.
What is the SMILES notation for 4-formylpent-4-en-2-yl acetate?
The canonical SMILES for 4-formylpent-4-en-2-yl acetate is C=C(C=O)CC(C)OC(C)=O.
What is the InChIKey of 4-formylpent-4-en-2-yl acetate?
The InChIKey is ADXUWCJMKBXLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-6(5-9)4-7(2)11-8(3)10/h5,7H,1,4H2,2-3H3.
What are the key properties of 4-formylpent-4-en-2-yl acetate?
4-formylpent-4-en-2-yl acetate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formylpent-4-en-2-yl acetate is sourced from PubChem (CID 18991520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).