(E)-oct-4-en-3-one;2H-pyran

C13H20O2 — CID 23337716

IUPAC(E)-oct-4-en-3-one;2H-pyran
SMILESC1=CCOC=C1.CCC/C=C/C(=O)CC
InChIInChI=1S/C8H14O.C5H6O/c1-3-5-6-7-8(9)4-2;1-2-4-6-5-3-1/h6-7H,3-5H2,1-2H3;1-4H,5H2/b7-6+;
InChIKeyHAYOKHOBYXWQDS-UHDJGPCESA-N
MW208.30 g/mol
LogP3.41
Rot. Bonds4

About (E)-oct-4-en-3-one;2H-pyran

(E)-oct-4-en-3-one;2H-pyran (PubChem CID 23337716) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (E)-oct-4-en-3-one;2H-pyran.

Molecular Properties

Compound Name(E)-oct-4-en-3-one;2H-pyran
PubChem CID23337716
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(E)-oct-4-en-3-one;2H-pyran
SMILESC1=CCOC=C1.CCC/C=C/C(=O)CC
InChIInChI=1S/C8H14O.C5H6O/c1-3-5-6-7-8(9)4-2;1-2-4-6-5-3-1/h6-7H,3-5H2,1-2H3;1-4H,5H2/b7-6+;
InChIKeyHAYOKHOBYXWQDS-UHDJGPCESA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.41
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)-oct-4-en-3-one;2H-pyran?
The IUPAC name of (E)-oct-4-en-3-one;2H-pyran (CID 23337716) is (E)-oct-4-en-3-one;2H-pyran.
What is the SMILES notation for (E)-oct-4-en-3-one;2H-pyran?
The canonical SMILES for (E)-oct-4-en-3-one;2H-pyran is C1=CCOC=C1.CCC/C=C/C(=O)CC.
What is the InChIKey of (E)-oct-4-en-3-one;2H-pyran?
The InChIKey is HAYOKHOBYXWQDS-UHDJGPCESA-N. The full InChI is InChI=1S/C8H14O.C5H6O/c1-3-5-6-7-8(9)4-2;1-2-4-6-5-3-1/h6-7H,3-5H2,1-2H3;1-4H,5H2/b7-6+;.
What are the key properties of (E)-oct-4-en-3-one;2H-pyran?
(E)-oct-4-en-3-one;2H-pyran has a molecular weight of 208.30 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-oct-4-en-3-one;2H-pyran is sourced from PubChem (CID 23337716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).