(2S)-1-[(2R,3R)-3-[(E)-hex-1-enyl]oxiran-2-yl]heptan-2-ol

C15H28O2 — CID 134888566

IUPAC(2S)-1-[(2R,3R)-3-[(E)-hex-1-enyl]oxiran-2-yl]heptan-2-ol
SMILESCCCC/C=C/[C@H]1O[C@@H]1C[C@@H](O)CCCCC
InChIInChI=1S/C15H28O2/c1-3-5-7-9-11-14-15(17-14)12-13(16)10-8-6-4-2/h9,11,13-16H,3-8,10,12H2,1-2H3/b11-9+/t13-,14+,15+/m0/s1
InChIKeyUSOOOOPMNYNWNM-PYEZWCEKSA-N
MW240.39 g/mol
LogP3.83
Rot. Bonds10

About (2S)-1-[(2R,3R)-3-[(E)-hex-1-enyl]oxiran-2-yl]heptan-2-ol

(2S)-1-[(2R,3R)-3-[(E)-hex-1-enyl]oxiran-2-yl]heptan-2-ol (PubChem CID 134888566) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (2S)-1-[(2R,3R)-3-[(E)-hex-1-enyl]oxiran-2-yl]heptan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R,3R)-3-[(E)-hex-1-enyl]oxiran-2-yl]heptan-2-ol
PubChem CID134888566
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(2S)-1-[(2R,3R)-3-[(E)-hex-1-enyl]oxiran-2-yl]heptan-2-ol
SMILESCCCC/C=C/[C@H]1O[C@@H]1C[C@@H](O)CCCCC
InChIInChI=1S/C15H28O2/c1-3-5-7-9-11-14-15(17-14)12-13(16)10-8-6-4-2/h9,11,13-16H,3-8,10,12H2,1-2H3/b11-9+/t13-,14+,15+/m0/s1
InChIKeyUSOOOOPMNYNWNM-PYEZWCEKSA-N
XLogP3.83
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,3R)-3-[(E)-hex-1-enyl]oxiran-2-yl]heptan-2-ol?
The IUPAC name of (2S)-1-[(2R,3R)-3-[(E)-hex-1-enyl]oxiran-2-yl]heptan-2-ol (CID 134888566) is (2S)-1-[(2R,3R)-3-[(E)-hex-1-enyl]oxiran-2-yl]heptan-2-ol.
What is the SMILES notation for (2S)-1-[(2R,3R)-3-[(E)-hex-1-enyl]oxiran-2-yl]heptan-2-ol?
The canonical SMILES for (2S)-1-[(2R,3R)-3-[(E)-hex-1-enyl]oxiran-2-yl]heptan-2-ol is CCCC/C=C/[C@H]1O[C@@H]1C[C@@H](O)CCCCC.
What is the InChIKey of (2S)-1-[(2R,3R)-3-[(E)-hex-1-enyl]oxiran-2-yl]heptan-2-ol?
The InChIKey is USOOOOPMNYNWNM-PYEZWCEKSA-N. The full InChI is InChI=1S/C15H28O2/c1-3-5-7-9-11-14-15(17-14)12-13(16)10-8-6-4-2/h9,11,13-16H,3-8,10,12H2,1-2H3/b11-9+/t13-,14+,15+/m0/s1.
What are the key properties of (2S)-1-[(2R,3R)-3-[(E)-hex-1-enyl]oxiran-2-yl]heptan-2-ol?
(2S)-1-[(2R,3R)-3-[(E)-hex-1-enyl]oxiran-2-yl]heptan-2-ol has a molecular weight of 240.39 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,3R)-3-[(E)-hex-1-enyl]oxiran-2-yl]heptan-2-ol is sourced from PubChem (CID 134888566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).