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

C9H14O2 — CID 10197790

IUPAC(E)-4-(oxan-4-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1CCOCC1
InChIInChI=1S/C9H14O2/c1-8(10)2-3-9-4-6-11-7-5-9/h2-3,9H,4-7H2,1H3/b3-2+
InChIKeyRQJFDCVHFWRDRX-NSCUHMNNSA-N
MW154.21 g/mol
LogP1.56
Rot. Bonds2

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

(E)-4-(oxan-4-yl)but-3-en-2-one (PubChem CID 10197790) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (E)-4-(oxan-4-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(oxan-4-yl)but-3-en-2-one
PubChem CID10197790
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(E)-4-(oxan-4-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1CCOCC1
InChIInChI=1S/C9H14O2/c1-8(10)2-3-9-4-6-11-7-5-9/h2-3,9H,4-7H2,1H3/b3-2+
InChIKeyRQJFDCVHFWRDRX-NSCUHMNNSA-N
XLogP1.56
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 ≤ 51.56
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-4-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(oxan-4-yl)but-3-en-2-one (CID 10197790) is (E)-4-(oxan-4-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(oxan-4-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(oxan-4-yl)but-3-en-2-one is CC(=O)/C=C/C1CCOCC1.
What is the InChIKey of (E)-4-(oxan-4-yl)but-3-en-2-one?
The InChIKey is RQJFDCVHFWRDRX-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H14O2/c1-8(10)2-3-9-4-6-11-7-5-9/h2-3,9H,4-7H2,1H3/b3-2+.
What are the key properties of (E)-4-(oxan-4-yl)but-3-en-2-one?
(E)-4-(oxan-4-yl)but-3-en-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(oxan-4-yl)but-3-en-2-one is sourced from PubChem (CID 10197790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).