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

C12H22O2 — CID 134993058

IUPAC3-[(2S,3R)-3-[(E)-hept-1-enyl]oxiran-2-yl]propan-1-ol
SMILESCCCCC/C=C/[C@H]1O[C@H]1CCCO
InChIInChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-12(14-11)9-7-10-13/h6,8,11-13H,2-5,7,9-10H2,1H3/b8-6+/t11-,12+/m1/s1
InChIKeyONVRWHMBVUTQSS-OWVOXGNYSA-N
MW198.31 g/mol
LogP2.66
Rot. Bonds8

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

3-[(2S,3R)-3-[(E)-hept-1-enyl]oxiran-2-yl]propan-1-ol (PubChem CID 134993058) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-[(2S,3R)-3-[(E)-hept-1-enyl]oxiran-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2S,3R)-3-[(E)-hept-1-enyl]oxiran-2-yl]propan-1-ol
PubChem CID134993058
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-[(2S,3R)-3-[(E)-hept-1-enyl]oxiran-2-yl]propan-1-ol
SMILESCCCCC/C=C/[C@H]1O[C@H]1CCCO
InChIInChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-12(14-11)9-7-10-13/h6,8,11-13H,2-5,7,9-10H2,1H3/b8-6+/t11-,12+/m1/s1
InChIKeyONVRWHMBVUTQSS-OWVOXGNYSA-N
XLogP2.66
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.66
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'}

Analyze 3-[(2S,3R)-3-[(E)-hept-1-enyl]oxiran-2-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-3-[(E)-hept-1-enyl]oxiran-2-yl]propan-1-ol?
The IUPAC name of 3-[(2S,3R)-3-[(E)-hept-1-enyl]oxiran-2-yl]propan-1-ol (CID 134993058) is 3-[(2S,3R)-3-[(E)-hept-1-enyl]oxiran-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(2S,3R)-3-[(E)-hept-1-enyl]oxiran-2-yl]propan-1-ol?
The canonical SMILES for 3-[(2S,3R)-3-[(E)-hept-1-enyl]oxiran-2-yl]propan-1-ol is CCCCC/C=C/[C@H]1O[C@H]1CCCO.
What is the InChIKey of 3-[(2S,3R)-3-[(E)-hept-1-enyl]oxiran-2-yl]propan-1-ol?
The InChIKey is ONVRWHMBVUTQSS-OWVOXGNYSA-N. The full InChI is InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-12(14-11)9-7-10-13/h6,8,11-13H,2-5,7,9-10H2,1H3/b8-6+/t11-,12+/m1/s1.
What are the key properties of 3-[(2S,3R)-3-[(E)-hept-1-enyl]oxiran-2-yl]propan-1-ol?
3-[(2S,3R)-3-[(E)-hept-1-enyl]oxiran-2-yl]propan-1-ol has a molecular weight of 198.31 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-3-[(E)-hept-1-enyl]oxiran-2-yl]propan-1-ol is sourced from PubChem (CID 134993058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).