(2R,3S)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane

C17H28O — CID 163185194

IUPAC(2R,3S)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane
SMILESC=CCCCCC[C@H]1O[C@H]1C/C=C\C/C=C\CC
InChIInChI=1S/C17H28O/c1-3-5-7-9-11-13-15-17-16(18-17)14-12-10-8-6-4-2/h4-5,7,11,13,16-17H,2-3,6,8-10,12,14-15H2,1H3/b7-5-,13-11-/t16-,17+/m1/s1
InChIKeyFQFKCVPCTWTEDI-QXRKNUMISA-N
MW248.41 g/mol
LogP5.19
Rot. Bonds11

About (2R,3S)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane

(2R,3S)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane (PubChem CID 163185194) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is (2R,3S)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane.

Molecular Properties

Compound Name(2R,3S)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane
PubChem CID163185194
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name(2R,3S)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane
SMILESC=CCCCCC[C@H]1O[C@H]1C/C=C\C/C=C\CC
InChIInChI=1S/C17H28O/c1-3-5-7-9-11-13-15-17-16(18-17)14-12-10-8-6-4-2/h4-5,7,11,13,16-17H,2-3,6,8-10,12,14-15H2,1H3/b7-5-,13-11-/t16-,17+/m1/s1
InChIKeyFQFKCVPCTWTEDI-QXRKNUMISA-N
XLogP5.19
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.41
LogP ≤ 55.19
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-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane?
The IUPAC name of (2R,3S)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane (CID 163185194) is (2R,3S)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane.
What is the SMILES notation for (2R,3S)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane?
The canonical SMILES for (2R,3S)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane is C=CCCCCC[C@H]1O[C@H]1C/C=C\C/C=C\CC.
What is the InChIKey of (2R,3S)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane?
The InChIKey is FQFKCVPCTWTEDI-QXRKNUMISA-N. The full InChI is InChI=1S/C17H28O/c1-3-5-7-9-11-13-15-17-16(18-17)14-12-10-8-6-4-2/h4-5,7,11,13,16-17H,2-3,6,8-10,12,14-15H2,1H3/b7-5-,13-11-/t16-,17+/m1/s1.
What are the key properties of (2R,3S)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane?
(2R,3S)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane has a molecular weight of 248.41 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane is sourced from PubChem (CID 163185194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).