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

C18H32O — CID 56936247

IUPAC(2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-octyloxirane
SMILESCC/C=C\C/C=C\C[C@H]1O[C@H]1CCCCCCCC
InChIInChI=1S/C18H32O/c1-3-5-7-9-11-13-15-17-18(19-17)16-14-12-10-8-6-4-2/h5,7,11,13,17-18H,3-4,6,8-10,12,14-16H2,1-2H3/b7-5-,13-11-/t17-,18+/m1/s1
InChIKeyZKCKHRAPIWMJMM-HULPXVQOSA-N
MW264.45 g/mol
LogP5.81
Rot. Bonds12

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

(2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-octyloxirane (PubChem CID 56936247) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is (2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-octyloxirane.

Molecular Properties

Compound Name(2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-octyloxirane
PubChem CID56936247
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name(2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-octyloxirane
SMILESCC/C=C\C/C=C\C[C@H]1O[C@H]1CCCCCCCC
InChIInChI=1S/C18H32O/c1-3-5-7-9-11-13-15-17-18(19-17)16-14-12-10-8-6-4-2/h5,7,11,13,17-18H,3-4,6,8-10,12,14-16H2,1-2H3/b7-5-,13-11-/t17-,18+/m1/s1
InChIKeyZKCKHRAPIWMJMM-HULPXVQOSA-N
XLogP5.81
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.45
LogP ≤ 55.81
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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Related Compounds

1,2-Epoxy-5,9-cyclododecadiene
CID 5357430
17-Oxabicyclo[14.1.0]heptadec-8-ene
CID 19838536
1,2-Epoxy-cyclohexadec-9-ene
CID 54230859
17-Oxabicyclo(14.1.0)heptadec-8-ene
CID 56841879
Oxirane, 2-(((9Z)-9-octadecen-1-yloxy)methyl)-
CID 6435878
trans-11S,12S-Epoxy-6Z,9Z-heneicosadiene
CID 10494907
9R,10S-Epoxy-3Z,6Z-heneicosadiene
CID 11833742
6R,7S-Epoxy-3Z,9Z-nonadecadiene
CID 14699897
9,10-Epoxy-1,5-cyclododecadiene
CID 6025413
9R,10S-Epoxy-6Z-heneicosene
CID 11809018
3S,4R-epoxy-6Z,9Z-heptadecadiene
CID 14681521
3R,4S-epoxy-6Z,9Z-heptadecadiene
CID 14681522

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-octyloxirane?
The IUPAC name of (2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-octyloxirane (CID 56936247) is (2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-octyloxirane.
What is the SMILES notation for (2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-octyloxirane?
The canonical SMILES for (2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-octyloxirane is CC/C=C\C/C=C\C[C@H]1O[C@H]1CCCCCCCC.
What is the InChIKey of (2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-octyloxirane?
The InChIKey is ZKCKHRAPIWMJMM-HULPXVQOSA-N. The full InChI is InChI=1S/C18H32O/c1-3-5-7-9-11-13-15-17-18(19-17)16-14-12-10-8-6-4-2/h5,7,11,13,17-18H,3-4,6,8-10,12,14-16H2,1-2H3/b7-5-,13-11-/t17-,18+/m1/s1.
What are the key properties of (2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-octyloxirane?
(2R,3S)-2-[(2Z,5Z)-octa-2,5-dienyl]-3-octyloxirane has a molecular weight of 264.45 g/mol, XLogP of 5.81, 12 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-octyloxirane is sourced from PubChem (CID 56936247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).