2-[(5-ethenyl-6-methylocta-1,3,6-trienoxy)methyl]oxirane

C14H20O2 — CID 123368265

IUPAC2-[(5-ethenyl-6-methylocta-1,3,6-trienoxy)methyl]oxirane
SMILESC=CC(C=CC=COCC1CO1)C(C)=CC
InChIInChI=1S/C14H20O2/c1-4-12(3)13(5-2)8-6-7-9-15-10-14-11-16-14/h4-9,13-14H,2,10-11H2,1,3H3
InChIKeyNVHYCKQLLRVTKR-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.24
Rot. Bonds7

About 2-[(5-ethenyl-6-methylocta-1,3,6-trienoxy)methyl]oxirane

2-[(5-ethenyl-6-methylocta-1,3,6-trienoxy)methyl]oxirane (PubChem CID 123368265) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-[(5-ethenyl-6-methylocta-1,3,6-trienoxy)methyl]oxirane.

Molecular Properties

Compound Name2-[(5-ethenyl-6-methylocta-1,3,6-trienoxy)methyl]oxirane
PubChem CID123368265
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-[(5-ethenyl-6-methylocta-1,3,6-trienoxy)methyl]oxirane
SMILESC=CC(C=CC=COCC1CO1)C(C)=CC
InChIInChI=1S/C14H20O2/c1-4-12(3)13(5-2)8-6-7-9-15-10-14-11-16-14/h4-9,13-14H,2,10-11H2,1,3H3
InChIKeyNVHYCKQLLRVTKR-UHFFFAOYSA-N
XLogP3.24
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethenyl-6-methylocta-1,3,6-trienoxy)methyl]oxirane?
The IUPAC name of 2-[(5-ethenyl-6-methylocta-1,3,6-trienoxy)methyl]oxirane (CID 123368265) is 2-[(5-ethenyl-6-methylocta-1,3,6-trienoxy)methyl]oxirane.
What is the SMILES notation for 2-[(5-ethenyl-6-methylocta-1,3,6-trienoxy)methyl]oxirane?
The canonical SMILES for 2-[(5-ethenyl-6-methylocta-1,3,6-trienoxy)methyl]oxirane is C=CC(C=CC=COCC1CO1)C(C)=CC.
What is the InChIKey of 2-[(5-ethenyl-6-methylocta-1,3,6-trienoxy)methyl]oxirane?
The InChIKey is NVHYCKQLLRVTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-12(3)13(5-2)8-6-7-9-15-10-14-11-16-14/h4-9,13-14H,2,10-11H2,1,3H3.
What are the key properties of 2-[(5-ethenyl-6-methylocta-1,3,6-trienoxy)methyl]oxirane?
2-[(5-ethenyl-6-methylocta-1,3,6-trienoxy)methyl]oxirane has a molecular weight of 220.31 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethenyl-6-methylocta-1,3,6-trienoxy)methyl]oxirane is sourced from PubChem (CID 123368265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).