(1E)-1-(oxan-3-ylidene)propan-2-one

C8H12O2 — CID 20653177

IUPAC(1E)-1-(oxan-3-ylidene)propan-2-one
SMILESCC(=O)/C=C1\CCCOC1
InChIInChI=1S/C8H12O2/c1-7(9)5-8-3-2-4-10-6-8/h5H,2-4,6H2,1H3/b8-5+
InChIKeyAATXORAJRASIGO-VMPITWQZSA-N
MW140.18 g/mol
LogP1.31
Rot. Bonds1

About (1E)-1-(oxan-3-ylidene)propan-2-one

(1E)-1-(oxan-3-ylidene)propan-2-one (PubChem CID 20653177) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (1E)-1-(oxan-3-ylidene)propan-2-one.

Molecular Properties

Compound Name(1E)-1-(oxan-3-ylidene)propan-2-one
PubChem CID20653177
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(1E)-1-(oxan-3-ylidene)propan-2-one
SMILESCC(=O)/C=C1\CCCOC1
InChIInChI=1S/C8H12O2/c1-7(9)5-8-3-2-4-10-6-8/h5H,2-4,6H2,1H3/b8-5+
InChIKeyAATXORAJRASIGO-VMPITWQZSA-N
XLogP1.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.31
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 (1E)-1-(oxan-3-ylidene)propan-2-one?
The IUPAC name of (1E)-1-(oxan-3-ylidene)propan-2-one (CID 20653177) is (1E)-1-(oxan-3-ylidene)propan-2-one.
What is the SMILES notation for (1E)-1-(oxan-3-ylidene)propan-2-one?
The canonical SMILES for (1E)-1-(oxan-3-ylidene)propan-2-one is CC(=O)/C=C1\CCCOC1.
What is the InChIKey of (1E)-1-(oxan-3-ylidene)propan-2-one?
The InChIKey is AATXORAJRASIGO-VMPITWQZSA-N. The full InChI is InChI=1S/C8H12O2/c1-7(9)5-8-3-2-4-10-6-8/h5H,2-4,6H2,1H3/b8-5+.
What are the key properties of (1E)-1-(oxan-3-ylidene)propan-2-one?
(1E)-1-(oxan-3-ylidene)propan-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(oxan-3-ylidene)propan-2-one is sourced from PubChem (CID 20653177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).