(2S,3S)-2-propyl-3-[(1Z,4Z)-tetradeca-1,4-dienyl]oxirane

C19H34O — CID 11022252

IUPAC(2S,3S)-2-propyl-3-[(1Z,4Z)-tetradeca-1,4-dienyl]oxirane
SMILESCCCCCCCCC/C=C\C/C=C\[C@@H]1O[C@H]1CCC
InChIInChI=1S/C19H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-19-18(20-19)16-4-2/h12-13,15,17-19H,3-11,14,16H2,1-2H3/b13-12-,17-15-/t18-,19-/m0/s1
InChIKeyXITUWYPEDNZLOT-HKGUKXKYSA-N
MW278.48 g/mol
LogP6.20
Rot. Bonds13

About (2S,3S)-2-propyl-3-[(1Z,4Z)-tetradeca-1,4-dienyl]oxirane

(2S,3S)-2-propyl-3-[(1Z,4Z)-tetradeca-1,4-dienyl]oxirane (PubChem CID 11022252) has the molecular formula C19H34O and a molecular weight of 278.48 g/mol. Its IUPAC name is (2S,3S)-2-propyl-3-[(1Z,4Z)-tetradeca-1,4-dienyl]oxirane.

Molecular Properties

Compound Name(2S,3S)-2-propyl-3-[(1Z,4Z)-tetradeca-1,4-dienyl]oxirane
PubChem CID11022252
Molecular FormulaC19H34O
Molecular Weight278.48 g/mol
Exact Mass278.26
IUPAC Name(2S,3S)-2-propyl-3-[(1Z,4Z)-tetradeca-1,4-dienyl]oxirane
SMILESCCCCCCCCC/C=C\C/C=C\[C@@H]1O[C@H]1CCC
InChIInChI=1S/C19H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-19-18(20-19)16-4-2/h12-13,15,17-19H,3-11,14,16H2,1-2H3/b13-12-,17-15-/t18-,19-/m0/s1
InChIKeyXITUWYPEDNZLOT-HKGUKXKYSA-N
XLogP6.20
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 56.20
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 (2S,3S)-2-propyl-3-[(1Z,4Z)-tetradeca-1,4-dienyl]oxirane?
The IUPAC name of (2S,3S)-2-propyl-3-[(1Z,4Z)-tetradeca-1,4-dienyl]oxirane (CID 11022252) is (2S,3S)-2-propyl-3-[(1Z,4Z)-tetradeca-1,4-dienyl]oxirane.
What is the SMILES notation for (2S,3S)-2-propyl-3-[(1Z,4Z)-tetradeca-1,4-dienyl]oxirane?
The canonical SMILES for (2S,3S)-2-propyl-3-[(1Z,4Z)-tetradeca-1,4-dienyl]oxirane is CCCCCCCCC/C=C\C/C=C\[C@@H]1O[C@H]1CCC.
What is the InChIKey of (2S,3S)-2-propyl-3-[(1Z,4Z)-tetradeca-1,4-dienyl]oxirane?
The InChIKey is XITUWYPEDNZLOT-HKGUKXKYSA-N. The full InChI is InChI=1S/C19H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-19-18(20-19)16-4-2/h12-13,15,17-19H,3-11,14,16H2,1-2H3/b13-12-,17-15-/t18-,19-/m0/s1.
What are the key properties of (2S,3S)-2-propyl-3-[(1Z,4Z)-tetradeca-1,4-dienyl]oxirane?
(2S,3S)-2-propyl-3-[(1Z,4Z)-tetradeca-1,4-dienyl]oxirane has a molecular weight of 278.48 g/mol, XLogP of 6.20, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-propyl-3-[(1Z,4Z)-tetradeca-1,4-dienyl]oxirane is sourced from PubChem (CID 11022252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).