(Z)-5-[(2S,3S)-3-ethyloxiran-2-yl]pent-3-en-2-one

C9H14O2 — CID 131248652

IUPAC(Z)-5-[(2S,3S)-3-ethyloxiran-2-yl]pent-3-en-2-one
SMILESCC[C@@H]1O[C@H]1C/C=C\C(C)=O
InChIInChI=1S/C9H14O2/c1-3-8-9(11-8)6-4-5-7(2)10/h4-5,8-9H,3,6H2,1-2H3/b5-4-/t8-,9-/m0/s1
InChIKeyXSGUMIKFFNJODG-NSVKDGAOSA-N
MW154.21 g/mol
LogP1.70
Rot. Bonds4

About (Z)-5-[(2S,3S)-3-ethyloxiran-2-yl]pent-3-en-2-one

(Z)-5-[(2S,3S)-3-ethyloxiran-2-yl]pent-3-en-2-one (PubChem CID 131248652) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (Z)-5-[(2S,3S)-3-ethyloxiran-2-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-5-[(2S,3S)-3-ethyloxiran-2-yl]pent-3-en-2-one
PubChem CID131248652
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(Z)-5-[(2S,3S)-3-ethyloxiran-2-yl]pent-3-en-2-one
SMILESCC[C@@H]1O[C@H]1C/C=C\C(C)=O
InChIInChI=1S/C9H14O2/c1-3-8-9(11-8)6-4-5-7(2)10/h4-5,8-9H,3,6H2,1-2H3/b5-4-/t8-,9-/m0/s1
InChIKeyXSGUMIKFFNJODG-NSVKDGAOSA-N
XLogP1.70
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-[(2S,3S)-3-ethyloxiran-2-yl]pent-3-en-2-one?
The IUPAC name of (Z)-5-[(2S,3S)-3-ethyloxiran-2-yl]pent-3-en-2-one (CID 131248652) is (Z)-5-[(2S,3S)-3-ethyloxiran-2-yl]pent-3-en-2-one.
What is the SMILES notation for (Z)-5-[(2S,3S)-3-ethyloxiran-2-yl]pent-3-en-2-one?
The canonical SMILES for (Z)-5-[(2S,3S)-3-ethyloxiran-2-yl]pent-3-en-2-one is CC[C@@H]1O[C@H]1C/C=C\C(C)=O.
What is the InChIKey of (Z)-5-[(2S,3S)-3-ethyloxiran-2-yl]pent-3-en-2-one?
The InChIKey is XSGUMIKFFNJODG-NSVKDGAOSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-8-9(11-8)6-4-5-7(2)10/h4-5,8-9H,3,6H2,1-2H3/b5-4-/t8-,9-/m0/s1.
What are the key properties of (Z)-5-[(2S,3S)-3-ethyloxiran-2-yl]pent-3-en-2-one?
(Z)-5-[(2S,3S)-3-ethyloxiran-2-yl]pent-3-en-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[(2S,3S)-3-ethyloxiran-2-yl]pent-3-en-2-one is sourced from PubChem (CID 131248652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).