3-(propoxymethyl)but-3-en-2-one

C8H14O2 — CID 130892705

IUPAC3-(propoxymethyl)but-3-en-2-one
SMILESC=C(COCCC)C(C)=O
InChIInChI=1S/C8H14O2/c1-4-5-10-6-7(2)8(3)9/h2,4-6H2,1,3H3
InChIKeyAUHRWZITXYOULL-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.56
Rot. Bonds5

About 3-(propoxymethyl)but-3-en-2-one

3-(propoxymethyl)but-3-en-2-one (PubChem CID 130892705) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 3-(propoxymethyl)but-3-en-2-one.

Molecular Properties

Compound Name3-(propoxymethyl)but-3-en-2-one
PubChem CID130892705
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name3-(propoxymethyl)but-3-en-2-one
SMILESC=C(COCCC)C(C)=O
InChIInChI=1S/C8H14O2/c1-4-5-10-6-7(2)8(3)9/h2,4-6H2,1,3H3
InChIKeyAUHRWZITXYOULL-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(propoxymethyl)but-3-en-2-one?
The IUPAC name of 3-(propoxymethyl)but-3-en-2-one (CID 130892705) is 3-(propoxymethyl)but-3-en-2-one.
What is the SMILES notation for 3-(propoxymethyl)but-3-en-2-one?
The canonical SMILES for 3-(propoxymethyl)but-3-en-2-one is C=C(COCCC)C(C)=O.
What is the InChIKey of 3-(propoxymethyl)but-3-en-2-one?
The InChIKey is AUHRWZITXYOULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-5-10-6-7(2)8(3)9/h2,4-6H2,1,3H3.
What are the key properties of 3-(propoxymethyl)but-3-en-2-one?
3-(propoxymethyl)but-3-en-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propoxymethyl)but-3-en-2-one is sourced from PubChem (CID 130892705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).