3-[(3E,6E)-3,7-dimethylnona-3,6,8-trienyl]-2,2-dimethyloxirane

C15H24O — CID 10104898

IUPAC3-[(3E,6E)-3,7-dimethylnona-3,6,8-trienyl]-2,2-dimethyloxirane
SMILESC=C/C(C)=C/C/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C15H24O/c1-6-12(2)8-7-9-13(3)10-11-14-15(4,5)16-14/h6,8-9,14H,1,7,10-11H2,2-5H3/b12-8+,13-9+
InChIKeyAZIHXEYENOIXEG-QHKWOANTSA-N
MW220.36 g/mol
LogP4.41
Rot. Bonds6

About 3-[(3E,6E)-3,7-dimethylnona-3,6,8-trienyl]-2,2-dimethyloxirane

3-[(3E,6E)-3,7-dimethylnona-3,6,8-trienyl]-2,2-dimethyloxirane (PubChem CID 10104898) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 3-[(3E,6E)-3,7-dimethylnona-3,6,8-trienyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[(3E,6E)-3,7-dimethylnona-3,6,8-trienyl]-2,2-dimethyloxirane
PubChem CID10104898
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name3-[(3E,6E)-3,7-dimethylnona-3,6,8-trienyl]-2,2-dimethyloxirane
SMILESC=C/C(C)=C/C/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C15H24O/c1-6-12(2)8-7-9-13(3)10-11-14-15(4,5)16-14/h6,8-9,14H,1,7,10-11H2,2-5H3/b12-8+,13-9+
InChIKeyAZIHXEYENOIXEG-QHKWOANTSA-N
XLogP4.41
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 3-[(3E,6E)-3,7-dimethylnona-3,6,8-trienyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[(3E,6E)-3,7-dimethylnona-3,6,8-trienyl]-2,2-dimethyloxirane (CID 10104898) is 3-[(3E,6E)-3,7-dimethylnona-3,6,8-trienyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[(3E,6E)-3,7-dimethylnona-3,6,8-trienyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[(3E,6E)-3,7-dimethylnona-3,6,8-trienyl]-2,2-dimethyloxirane is C=C/C(C)=C/C/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of 3-[(3E,6E)-3,7-dimethylnona-3,6,8-trienyl]-2,2-dimethyloxirane?
The InChIKey is AZIHXEYENOIXEG-QHKWOANTSA-N. The full InChI is InChI=1S/C15H24O/c1-6-12(2)8-7-9-13(3)10-11-14-15(4,5)16-14/h6,8-9,14H,1,7,10-11H2,2-5H3/b12-8+,13-9+.
What are the key properties of 3-[(3E,6E)-3,7-dimethylnona-3,6,8-trienyl]-2,2-dimethyloxirane?
3-[(3E,6E)-3,7-dimethylnona-3,6,8-trienyl]-2,2-dimethyloxirane has a molecular weight of 220.36 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,6E)-3,7-dimethylnona-3,6,8-trienyl]-2,2-dimethyloxirane is sourced from PubChem (CID 10104898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).