3-propoxybut-3-en-2-one

C7H12O2 — CID 20627105

IUPAC3-propoxybut-3-en-2-one
SMILESC=C(OCCC)C(C)=O
InChIInChI=1S/C7H12O2/c1-4-5-9-7(3)6(2)8/h3-5H2,1-2H3
InChIKeyZYQOELTYEKJKEC-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.52
Rot. Bonds4

About 3-propoxybut-3-en-2-one

3-propoxybut-3-en-2-one (PubChem CID 20627105) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-propoxybut-3-en-2-one.

Molecular Properties

Compound Name3-propoxybut-3-en-2-one
PubChem CID20627105
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-propoxybut-3-en-2-one
SMILESC=C(OCCC)C(C)=O
InChIInChI=1S/C7H12O2/c1-4-5-9-7(3)6(2)8/h3-5H2,1-2H3
InChIKeyZYQOELTYEKJKEC-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.52
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 3-propoxybut-3-en-2-one?
The IUPAC name of 3-propoxybut-3-en-2-one (CID 20627105) is 3-propoxybut-3-en-2-one.
What is the SMILES notation for 3-propoxybut-3-en-2-one?
The canonical SMILES for 3-propoxybut-3-en-2-one is C=C(OCCC)C(C)=O.
What is the InChIKey of 3-propoxybut-3-en-2-one?
The InChIKey is ZYQOELTYEKJKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-5-9-7(3)6(2)8/h3-5H2,1-2H3.
What are the key properties of 3-propoxybut-3-en-2-one?
3-propoxybut-3-en-2-one has a molecular weight of 128.17 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxybut-3-en-2-one is sourced from PubChem (CID 20627105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).