(2R,3S)-2-decyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane

C20H36O — CID 56936259

IUPAC(2R,3S)-2-decyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane
SMILESCC/C=C\C/C=C\C[C@@H]1O[C@@H]1CCCCCCCCCC
InChIInChI=1S/C20H36O/c1-3-5-7-9-11-12-14-16-18-20-19(21-20)17-15-13-10-8-6-4-2/h6,8,13,15,19-20H,3-5,7,9-12,14,16-18H2,1-2H3/b8-6-,15-13-/t19-,20+/m0/s1
InChIKeyXXOTXZKHNZSWSZ-RYKHLLNTSA-N
MW292.51 g/mol
LogP6.59
Rot. Bonds14

About (2R,3S)-2-decyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane

(2R,3S)-2-decyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane (PubChem CID 56936259) has the molecular formula C20H36O and a molecular weight of 292.51 g/mol. Its IUPAC name is (2R,3S)-2-decyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane.

Molecular Properties

Compound Name(2R,3S)-2-decyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane
PubChem CID56936259
Molecular FormulaC20H36O
Molecular Weight292.51 g/mol
Exact Mass292.28
IUPAC Name(2R,3S)-2-decyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane
SMILESCC/C=C\C/C=C\C[C@@H]1O[C@@H]1CCCCCCCCCC
InChIInChI=1S/C20H36O/c1-3-5-7-9-11-12-14-16-18-20-19(21-20)17-15-13-10-8-6-4-2/h6,8,13,15,19-20H,3-5,7,9-12,14,16-18H2,1-2H3/b8-6-,15-13-/t19-,20+/m0/s1
InChIKeyXXOTXZKHNZSWSZ-RYKHLLNTSA-N
XLogP6.59
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 56.59
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-decyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane?
The IUPAC name of (2R,3S)-2-decyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane (CID 56936259) is (2R,3S)-2-decyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane.
What is the SMILES notation for (2R,3S)-2-decyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane?
The canonical SMILES for (2R,3S)-2-decyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane is CC/C=C\C/C=C\C[C@@H]1O[C@@H]1CCCCCCCCCC.
What is the InChIKey of (2R,3S)-2-decyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane?
The InChIKey is XXOTXZKHNZSWSZ-RYKHLLNTSA-N. The full InChI is InChI=1S/C20H36O/c1-3-5-7-9-11-12-14-16-18-20-19(21-20)17-15-13-10-8-6-4-2/h6,8,13,15,19-20H,3-5,7,9-12,14,16-18H2,1-2H3/b8-6-,15-13-/t19-,20+/m0/s1.
What are the key properties of (2R,3S)-2-decyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane?
(2R,3S)-2-decyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane has a molecular weight of 292.51 g/mol, XLogP of 6.59, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-decyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane is sourced from PubChem (CID 56936259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).