(4S)-4-[(E)-but-2-enoxy]cyclohex-2-en-1-one

C10H14O2 — CID 71578466

IUPAC(4S)-4-[(E)-but-2-enoxy]cyclohex-2-en-1-one
SMILESC/C=C/CO[C@@H]1C=CC(=O)CC1
InChIInChI=1S/C10H14O2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h2-4,6,10H,5,7-8H2,1H3/b3-2+/t10-/m1/s1
InChIKeyIXQNQNYUWNKPCV-VMZHVLLKSA-N
MW166.22 g/mol
LogP1.87
Rot. Bonds3

About (4S)-4-[(E)-but-2-enoxy]cyclohex-2-en-1-one

(4S)-4-[(E)-but-2-enoxy]cyclohex-2-en-1-one (PubChem CID 71578466) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (4S)-4-[(E)-but-2-enoxy]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-[(E)-but-2-enoxy]cyclohex-2-en-1-one
PubChem CID71578466
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(4S)-4-[(E)-but-2-enoxy]cyclohex-2-en-1-one
SMILESC/C=C/CO[C@@H]1C=CC(=O)CC1
InChIInChI=1S/C10H14O2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h2-4,6,10H,5,7-8H2,1H3/b3-2+/t10-/m1/s1
InChIKeyIXQNQNYUWNKPCV-VMZHVLLKSA-N
XLogP1.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.87
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 (4S)-4-[(E)-but-2-enoxy]cyclohex-2-en-1-one?
The IUPAC name of (4S)-4-[(E)-but-2-enoxy]cyclohex-2-en-1-one (CID 71578466) is (4S)-4-[(E)-but-2-enoxy]cyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-[(E)-but-2-enoxy]cyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-[(E)-but-2-enoxy]cyclohex-2-en-1-one is C/C=C/CO[C@@H]1C=CC(=O)CC1.
What is the InChIKey of (4S)-4-[(E)-but-2-enoxy]cyclohex-2-en-1-one?
The InChIKey is IXQNQNYUWNKPCV-VMZHVLLKSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h2-4,6,10H,5,7-8H2,1H3/b3-2+/t10-/m1/s1.
What are the key properties of (4S)-4-[(E)-but-2-enoxy]cyclohex-2-en-1-one?
(4S)-4-[(E)-but-2-enoxy]cyclohex-2-en-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(E)-but-2-enoxy]cyclohex-2-en-1-one is sourced from PubChem (CID 71578466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).