(E)-3-ethyl-4-(oxan-3-yl)pent-3-en-2-one

C12H20O2 — CID 57056865

IUPAC(E)-3-ethyl-4-(oxan-3-yl)pent-3-en-2-one
SMILESCC/C(C(C)=O)=C(/C)C1CCCOC1
InChIInChI=1S/C12H20O2/c1-4-12(10(3)13)9(2)11-6-5-7-14-8-11/h11H,4-8H2,1-3H3/b12-9+
InChIKeyHPYHBRWRJHVDGB-FMIVXFBMSA-N
MW196.29 g/mol
LogP2.73
Rot. Bonds3

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

(E)-3-ethyl-4-(oxan-3-yl)pent-3-en-2-one (PubChem CID 57056865) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (E)-3-ethyl-4-(oxan-3-yl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-ethyl-4-(oxan-3-yl)pent-3-en-2-one
PubChem CID57056865
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(E)-3-ethyl-4-(oxan-3-yl)pent-3-en-2-one
SMILESCC/C(C(C)=O)=C(/C)C1CCCOC1
InChIInChI=1S/C12H20O2/c1-4-12(10(3)13)9(2)11-6-5-7-14-8-11/h11H,4-8H2,1-3H3/b12-9+
InChIKeyHPYHBRWRJHVDGB-FMIVXFBMSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.73
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)-3-ethyl-4-(oxan-3-yl)pent-3-en-2-one?
The IUPAC name of (E)-3-ethyl-4-(oxan-3-yl)pent-3-en-2-one (CID 57056865) is (E)-3-ethyl-4-(oxan-3-yl)pent-3-en-2-one.
What is the SMILES notation for (E)-3-ethyl-4-(oxan-3-yl)pent-3-en-2-one?
The canonical SMILES for (E)-3-ethyl-4-(oxan-3-yl)pent-3-en-2-one is CC/C(C(C)=O)=C(/C)C1CCCOC1.
What is the InChIKey of (E)-3-ethyl-4-(oxan-3-yl)pent-3-en-2-one?
The InChIKey is HPYHBRWRJHVDGB-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-12(10(3)13)9(2)11-6-5-7-14-8-11/h11H,4-8H2,1-3H3/b12-9+.
What are the key properties of (E)-3-ethyl-4-(oxan-3-yl)pent-3-en-2-one?
(E)-3-ethyl-4-(oxan-3-yl)pent-3-en-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethyl-4-(oxan-3-yl)pent-3-en-2-one is sourced from PubChem (CID 57056865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).