(2S,3R)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane

C17H30O — CID 14681521

IUPAC(2S,3R)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane
SMILESCCCCCCC/C=C\C/C=C\C[C@H]1O[C@H]1CC
InChIInChI=1S/C17H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-16(4-2)18-17/h10-11,13-14,16-17H,3-9,12,15H2,1-2H3/b11-10-,14-13-/t16-,17+/m0/s1
InChIKeyVDCIZKQRWVMECW-QRZFWQSQSA-N
MW250.43 g/mol
LogP5.42
Rot. Bonds11

About (2S,3R)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane

(2S,3R)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane (PubChem CID 14681521) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is (2S,3R)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane.

Molecular Properties

Compound Name(2S,3R)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane
PubChem CID14681521
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name(2S,3R)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane
SMILESCCCCCCC/C=C\C/C=C\C[C@H]1O[C@H]1CC
InChIInChI=1S/C17H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-16(4-2)18-17/h10-11,13-14,16-17H,3-9,12,15H2,1-2H3/b11-10-,14-13-/t16-,17+/m0/s1
InChIKeyVDCIZKQRWVMECW-QRZFWQSQSA-N
XLogP5.42
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2S,3R)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane 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 (2S,3R)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane?
The IUPAC name of (2S,3R)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane (CID 14681521) is (2S,3R)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane.
What is the SMILES notation for (2S,3R)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane?
The canonical SMILES for (2S,3R)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane is CCCCCCC/C=C\C/C=C\C[C@H]1O[C@H]1CC.
What is the InChIKey of (2S,3R)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane?
The InChIKey is VDCIZKQRWVMECW-QRZFWQSQSA-N. The full InChI is InChI=1S/C17H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-16(4-2)18-17/h10-11,13-14,16-17H,3-9,12,15H2,1-2H3/b11-10-,14-13-/t16-,17+/m0/s1.
What are the key properties of (2S,3R)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane?
(2S,3R)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane has a molecular weight of 250.43 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane is sourced from PubChem (CID 14681521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).