3-[(E)-but-2-enyl]oxan-4-one

C9H14O2 — CID 67770561

IUPAC3-[(E)-but-2-enyl]oxan-4-one
SMILESC/C=C/CC1COCCC1=O
InChIInChI=1S/C9H14O2/c1-2-3-4-8-7-11-6-5-9(8)10/h2-3,8H,4-7H2,1H3/b3-2+
InChIKeyCMHGILAKXDHFIX-NSCUHMNNSA-N
MW154.21 g/mol
LogP1.56
Rot. Bonds2

About 3-[(E)-but-2-enyl]oxan-4-one

3-[(E)-but-2-enyl]oxan-4-one (PubChem CID 67770561) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]oxan-4-one.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]oxan-4-one
PubChem CID67770561
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-[(E)-but-2-enyl]oxan-4-one
SMILESC/C=C/CC1COCCC1=O
InChIInChI=1S/C9H14O2/c1-2-3-4-8-7-11-6-5-9(8)10/h2-3,8H,4-7H2,1H3/b3-2+
InChIKeyCMHGILAKXDHFIX-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enyl]oxan-4-one?
The IUPAC name of 3-[(E)-but-2-enyl]oxan-4-one (CID 67770561) is 3-[(E)-but-2-enyl]oxan-4-one.
What is the SMILES notation for 3-[(E)-but-2-enyl]oxan-4-one?
The canonical SMILES for 3-[(E)-but-2-enyl]oxan-4-one is C/C=C/CC1COCCC1=O.
What is the InChIKey of 3-[(E)-but-2-enyl]oxan-4-one?
The InChIKey is CMHGILAKXDHFIX-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-3-4-8-7-11-6-5-9(8)10/h2-3,8H,4-7H2,1H3/b3-2+.
What are the key properties of 3-[(E)-but-2-enyl]oxan-4-one?
3-[(E)-but-2-enyl]oxan-4-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 3-[(E)-but-2-enyl]oxan-4-one is sourced from PubChem (CID 67770561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).