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

C21H38O — CID 12799834

IUPAC(2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-undecyloxirane
SMILESCC/C=C\C/C=C\C[C@H]1O[C@H]1CCCCCCCCCCC
InChIInChI=1S/C21H38O/c1-3-5-7-9-11-12-13-15-17-19-21-20(22-21)18-16-14-10-8-6-4-2/h6,8,14,16,20-21H,3-5,7,9-13,15,17-19H2,1-2H3/b8-6-,16-14-/t20-,21+/m1/s1
InChIKeyHQCGSJRACGWHOF-LXOZGROOSA-N
MW306.53 g/mol
LogP6.98
Rot. Bonds15

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

(2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-undecyloxirane (PubChem CID 12799834) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is (2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-undecyloxirane.

Molecular Properties

Compound Name(2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-undecyloxirane
PubChem CID12799834
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name(2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-undecyloxirane
SMILESCC/C=C\C/C=C\C[C@H]1O[C@H]1CCCCCCCCCCC
InChIInChI=1S/C21H38O/c1-3-5-7-9-11-12-13-15-17-19-21-20(22-21)18-16-14-10-8-6-4-2/h6,8,14,16,20-21H,3-5,7,9-13,15,17-19H2,1-2H3/b8-6-,16-14-/t20-,21+/m1/s1
InChIKeyHQCGSJRACGWHOF-LXOZGROOSA-N
XLogP6.98
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.98
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-[(2Z,5Z)-octa-2,5-dienyl]-3-undecyloxirane?
The IUPAC name of (2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-undecyloxirane (CID 12799834) is (2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-undecyloxirane.
What is the SMILES notation for (2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-undecyloxirane?
The canonical SMILES for (2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-undecyloxirane is CC/C=C\C/C=C\C[C@H]1O[C@H]1CCCCCCCCCCC.
What is the InChIKey of (2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-undecyloxirane?
The InChIKey is HQCGSJRACGWHOF-LXOZGROOSA-N. The full InChI is InChI=1S/C21H38O/c1-3-5-7-9-11-12-13-15-17-19-21-20(22-21)18-16-14-10-8-6-4-2/h6,8,14,16,20-21H,3-5,7,9-13,15,17-19H2,1-2H3/b8-6-,16-14-/t20-,21+/m1/s1.
What are the key properties of (2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-undecyloxirane?
(2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-undecyloxirane has a molecular weight of 306.53 g/mol, XLogP of 6.98, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-undecyloxirane is sourced from PubChem (CID 12799834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).