(3S)-4-[(E)-hex-2-enyl]-3-(2-hydroxyethyl)piperazin-2-one

C12H22N2O2 — CID 95388308

IUPAC(3S)-4-[(E)-hex-2-enyl]-3-(2-hydroxyethyl)piperazin-2-one
SMILESCCC/C=C/CN1CCNC(=O)[C@@H]1CCO
InChIInChI=1S/C12H22N2O2/c1-2-3-4-5-8-14-9-7-13-12(16)11(14)6-10-15/h4-5,11,15H,2-3,6-10H2,1H3,(H,13,16)/b5-4+/t11-/m0/s1
InChIKeyUXNUWFJIASDOQV-ZWNMCFTASA-N
MW226.32 g/mol
LogP0.53
Rot. Bonds6

About (3S)-4-[(E)-hex-2-enyl]-3-(2-hydroxyethyl)piperazin-2-one

(3S)-4-[(E)-hex-2-enyl]-3-(2-hydroxyethyl)piperazin-2-one (PubChem CID 95388308) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (3S)-4-[(E)-hex-2-enyl]-3-(2-hydroxyethyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(E)-hex-2-enyl]-3-(2-hydroxyethyl)piperazin-2-one
PubChem CID95388308
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(3S)-4-[(E)-hex-2-enyl]-3-(2-hydroxyethyl)piperazin-2-one
SMILESCCC/C=C/CN1CCNC(=O)[C@@H]1CCO
InChIInChI=1S/C12H22N2O2/c1-2-3-4-5-8-14-9-7-13-12(16)11(14)6-10-15/h4-5,11,15H,2-3,6-10H2,1H3,(H,13,16)/b5-4+/t11-/m0/s1
InChIKeyUXNUWFJIASDOQV-ZWNMCFTASA-N
XLogP0.53
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3S)-4-[(E)-hex-2-enyl]-3-(2-hydroxyethyl)piperazin-2-one?
The IUPAC name of (3S)-4-[(E)-hex-2-enyl]-3-(2-hydroxyethyl)piperazin-2-one (CID 95388308) is (3S)-4-[(E)-hex-2-enyl]-3-(2-hydroxyethyl)piperazin-2-one.
What is the SMILES notation for (3S)-4-[(E)-hex-2-enyl]-3-(2-hydroxyethyl)piperazin-2-one?
The canonical SMILES for (3S)-4-[(E)-hex-2-enyl]-3-(2-hydroxyethyl)piperazin-2-one is CCC/C=C/CN1CCNC(=O)[C@@H]1CCO.
What is the InChIKey of (3S)-4-[(E)-hex-2-enyl]-3-(2-hydroxyethyl)piperazin-2-one?
The InChIKey is UXNUWFJIASDOQV-ZWNMCFTASA-N. The full InChI is InChI=1S/C12H22N2O2/c1-2-3-4-5-8-14-9-7-13-12(16)11(14)6-10-15/h4-5,11,15H,2-3,6-10H2,1H3,(H,13,16)/b5-4+/t11-/m0/s1.
What are the key properties of (3S)-4-[(E)-hex-2-enyl]-3-(2-hydroxyethyl)piperazin-2-one?
(3S)-4-[(E)-hex-2-enyl]-3-(2-hydroxyethyl)piperazin-2-one has a molecular weight of 226.32 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(E)-hex-2-enyl]-3-(2-hydroxyethyl)piperazin-2-one is sourced from PubChem (CID 95388308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).