2-[(Z)-2,2,5-trimethylnon-4-en-8-ynoxy]oxane

C17H28O2 — CID 101008491

IUPAC2-[(Z)-2,2,5-trimethylnon-4-en-8-ynoxy]oxane
SMILESC#CCC/C(C)=C\CC(C)(C)COC1CCCCO1
InChIInChI=1S/C17H28O2/c1-5-6-9-15(2)11-12-17(3,4)14-19-16-10-7-8-13-18-16/h1,11,16H,6-10,12-14H2,2-4H3/b15-11-
InChIKeyBCKCAQOCOZUHRN-PTNGSMBKSA-N
MW264.41 g/mol
LogP4.31
Rot. Bonds7

About 2-[(Z)-2,2,5-trimethylnon-4-en-8-ynoxy]oxane

2-[(Z)-2,2,5-trimethylnon-4-en-8-ynoxy]oxane (PubChem CID 101008491) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-[(Z)-2,2,5-trimethylnon-4-en-8-ynoxy]oxane.

Molecular Properties

Compound Name2-[(Z)-2,2,5-trimethylnon-4-en-8-ynoxy]oxane
PubChem CID101008491
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name2-[(Z)-2,2,5-trimethylnon-4-en-8-ynoxy]oxane
SMILESC#CCC/C(C)=C\CC(C)(C)COC1CCCCO1
InChIInChI=1S/C17H28O2/c1-5-6-9-15(2)11-12-17(3,4)14-19-16-10-7-8-13-18-16/h1,11,16H,6-10,12-14H2,2-4H3/b15-11-
InChIKeyBCKCAQOCOZUHRN-PTNGSMBKSA-N
XLogP4.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2,2,5-trimethylnon-4-en-8-ynoxy]oxane?
The IUPAC name of 2-[(Z)-2,2,5-trimethylnon-4-en-8-ynoxy]oxane (CID 101008491) is 2-[(Z)-2,2,5-trimethylnon-4-en-8-ynoxy]oxane.
What is the SMILES notation for 2-[(Z)-2,2,5-trimethylnon-4-en-8-ynoxy]oxane?
The canonical SMILES for 2-[(Z)-2,2,5-trimethylnon-4-en-8-ynoxy]oxane is C#CCC/C(C)=C\CC(C)(C)COC1CCCCO1.
What is the InChIKey of 2-[(Z)-2,2,5-trimethylnon-4-en-8-ynoxy]oxane?
The InChIKey is BCKCAQOCOZUHRN-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H28O2/c1-5-6-9-15(2)11-12-17(3,4)14-19-16-10-7-8-13-18-16/h1,11,16H,6-10,12-14H2,2-4H3/b15-11-.
What are the key properties of 2-[(Z)-2,2,5-trimethylnon-4-en-8-ynoxy]oxane?
2-[(Z)-2,2,5-trimethylnon-4-en-8-ynoxy]oxane has a molecular weight of 264.41 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2,2,5-trimethylnon-4-en-8-ynoxy]oxane is sourced from PubChem (CID 101008491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).