(E)-4-(oxan-2-yl)but-3-en-2-one

C9H14O2 — CID 23174860

IUPAC(E)-4-(oxan-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1CCCCO1
InChIInChI=1S/C9H14O2/c1-8(10)5-6-9-4-2-3-7-11-9/h5-6,9H,2-4,7H2,1H3/b6-5+
InChIKeyVJVZOWPJHXSACF-AATRIKPKSA-N
MW154.21 g/mol
LogP1.70
Rot. Bonds2

About (E)-4-(oxan-2-yl)but-3-en-2-one

(E)-4-(oxan-2-yl)but-3-en-2-one (PubChem CID 23174860) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (E)-4-(oxan-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(oxan-2-yl)but-3-en-2-one
PubChem CID23174860
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(E)-4-(oxan-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1CCCCO1
InChIInChI=1S/C9H14O2/c1-8(10)5-6-9-4-2-3-7-11-9/h5-6,9H,2-4,7H2,1H3/b6-5+
InChIKeyVJVZOWPJHXSACF-AATRIKPKSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(oxan-2-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(oxan-2-yl)but-3-en-2-one (CID 23174860) is (E)-4-(oxan-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(oxan-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(oxan-2-yl)but-3-en-2-one is CC(=O)/C=C/C1CCCCO1.
What is the InChIKey of (E)-4-(oxan-2-yl)but-3-en-2-one?
The InChIKey is VJVZOWPJHXSACF-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14O2/c1-8(10)5-6-9-4-2-3-7-11-9/h5-6,9H,2-4,7H2,1H3/b6-5+.
What are the key properties of (E)-4-(oxan-2-yl)but-3-en-2-one?
(E)-4-(oxan-2-yl)but-3-en-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(oxan-2-yl)but-3-en-2-one is sourced from PubChem (CID 23174860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).