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

C17H30O — CID 14681522

IUPAC(2R,3S)-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+/m1/s1
InChIKeyVDCIZKQRWVMECW-DDHUGVIXSA-N
MW250.43 g/mol
LogP5.42
Rot. Bonds11

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

(2R,3S)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane (PubChem CID 14681522) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is (2R,3S)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane.

Molecular Properties

Compound Name(2R,3S)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane
PubChem CID14681522
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name(2R,3S)-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+/m1/s1
InChIKeyVDCIZKQRWVMECW-DDHUGVIXSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane?
The IUPAC name of (2R,3S)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane (CID 14681522) is (2R,3S)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane.
What is the SMILES notation for (2R,3S)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane?
The canonical SMILES for (2R,3S)-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 (2R,3S)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane?
The InChIKey is VDCIZKQRWVMECW-DDHUGVIXSA-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+/m1/s1.
What are the key properties of (2R,3S)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane?
(2R,3S)-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 (2R,3S)-2-ethyl-3-[(2Z,5Z)-trideca-2,5-dienyl]oxirane is sourced from PubChem (CID 14681522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).