1-prop-1-en-2-yloxybut-3-en-2-one

C7H10O2 — CID 58661442

IUPAC1-prop-1-en-2-yloxybut-3-en-2-one
SMILESC=CC(=O)COC(=C)C
InChIInChI=1S/C7H10O2/c1-4-7(8)5-9-6(2)3/h4H,1-2,5H2,3H3
InChIKeyVVYBMEWWPDXWTO-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.29
Rot. Bonds4

About 1-prop-1-en-2-yloxybut-3-en-2-one

1-prop-1-en-2-yloxybut-3-en-2-one (PubChem CID 58661442) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 1-prop-1-en-2-yloxybut-3-en-2-one.

Molecular Properties

Compound Name1-prop-1-en-2-yloxybut-3-en-2-one
PubChem CID58661442
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name1-prop-1-en-2-yloxybut-3-en-2-one
SMILESC=CC(=O)COC(=C)C
InChIInChI=1S/C7H10O2/c1-4-7(8)5-9-6(2)3/h4H,1-2,5H2,3H3
InChIKeyVVYBMEWWPDXWTO-UHFFFAOYSA-N
XLogP1.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.29
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 1-prop-1-en-2-yloxybut-3-en-2-one?
The IUPAC name of 1-prop-1-en-2-yloxybut-3-en-2-one (CID 58661442) is 1-prop-1-en-2-yloxybut-3-en-2-one.
What is the SMILES notation for 1-prop-1-en-2-yloxybut-3-en-2-one?
The canonical SMILES for 1-prop-1-en-2-yloxybut-3-en-2-one is C=CC(=O)COC(=C)C.
What is the InChIKey of 1-prop-1-en-2-yloxybut-3-en-2-one?
The InChIKey is VVYBMEWWPDXWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-4-7(8)5-9-6(2)3/h4H,1-2,5H2,3H3.
What are the key properties of 1-prop-1-en-2-yloxybut-3-en-2-one?
1-prop-1-en-2-yloxybut-3-en-2-one has a molecular weight of 126.15 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-1-en-2-yloxybut-3-en-2-one is sourced from PubChem (CID 58661442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).