(E)-4-propoxybut-3-en-2-one

C7H12O2 — CID 12635995

IUPAC(E)-4-propoxybut-3-en-2-one
SMILESCCCO/C=C/C(C)=O
InChIInChI=1S/C7H12O2/c1-3-5-9-6-4-7(2)8/h4,6H,3,5H2,1-2H3/b6-4+
InChIKeyWSADXBDLFCQHKZ-GQCTYLIASA-N
MW128.17 g/mol
LogP1.52
Rot. Bonds4

About (E)-4-propoxybut-3-en-2-one

(E)-4-propoxybut-3-en-2-one (PubChem CID 12635995) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (E)-4-propoxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-propoxybut-3-en-2-one
PubChem CID12635995
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(E)-4-propoxybut-3-en-2-one
SMILESCCCO/C=C/C(C)=O
InChIInChI=1S/C7H12O2/c1-3-5-9-6-4-7(2)8/h4,6H,3,5H2,1-2H3/b6-4+
InChIKeyWSADXBDLFCQHKZ-GQCTYLIASA-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': '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 (E)-4-propoxybut-3-en-2-one?
The IUPAC name of (E)-4-propoxybut-3-en-2-one (CID 12635995) is (E)-4-propoxybut-3-en-2-one.
What is the SMILES notation for (E)-4-propoxybut-3-en-2-one?
The canonical SMILES for (E)-4-propoxybut-3-en-2-one is CCCO/C=C/C(C)=O.
What is the InChIKey of (E)-4-propoxybut-3-en-2-one?
The InChIKey is WSADXBDLFCQHKZ-GQCTYLIASA-N. The full InChI is InChI=1S/C7H12O2/c1-3-5-9-6-4-7(2)8/h4,6H,3,5H2,1-2H3/b6-4+.
What are the key properties of (E)-4-propoxybut-3-en-2-one?
(E)-4-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 (E)-4-propoxybut-3-en-2-one is sourced from PubChem (CID 12635995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).