2-(1-fluoroethoxy)-7,7-dimethylocta-1,3-diene

C12H21FO — CID 123213467

IUPAC2-(1-fluoroethoxy)-7,7-dimethylocta-1,3-diene
SMILESC=C(C=CCCC(C)(C)C)OC(C)F
InChIInChI=1S/C12H21FO/c1-10(14-11(2)13)8-6-7-9-12(3,4)5/h6,8,11H,1,7,9H2,2-5H3
InChIKeySDAVQVZSSYMAKJ-UHFFFAOYSA-N
MW200.30 g/mol
LogP4.21
Rot. Bonds5

About 2-(1-fluoroethoxy)-7,7-dimethylocta-1,3-diene

2-(1-fluoroethoxy)-7,7-dimethylocta-1,3-diene (PubChem CID 123213467) has the molecular formula C12H21FO and a molecular weight of 200.30 g/mol. Its IUPAC name is 2-(1-fluoroethoxy)-7,7-dimethylocta-1,3-diene.

Molecular Properties

Compound Name2-(1-fluoroethoxy)-7,7-dimethylocta-1,3-diene
PubChem CID123213467
Molecular FormulaC12H21FO
Molecular Weight200.30 g/mol
Exact Mass200.16
IUPAC Name2-(1-fluoroethoxy)-7,7-dimethylocta-1,3-diene
SMILESC=C(C=CCCC(C)(C)C)OC(C)F
InChIInChI=1S/C12H21FO/c1-10(14-11(2)13)8-6-7-9-12(3,4)5/h6,8,11H,1,7,9H2,2-5H3
InChIKeySDAVQVZSSYMAKJ-UHFFFAOYSA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoroethoxy)-7,7-dimethylocta-1,3-diene?
The IUPAC name of 2-(1-fluoroethoxy)-7,7-dimethylocta-1,3-diene (CID 123213467) is 2-(1-fluoroethoxy)-7,7-dimethylocta-1,3-diene.
What is the SMILES notation for 2-(1-fluoroethoxy)-7,7-dimethylocta-1,3-diene?
The canonical SMILES for 2-(1-fluoroethoxy)-7,7-dimethylocta-1,3-diene is C=C(C=CCCC(C)(C)C)OC(C)F.
What is the InChIKey of 2-(1-fluoroethoxy)-7,7-dimethylocta-1,3-diene?
The InChIKey is SDAVQVZSSYMAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO/c1-10(14-11(2)13)8-6-7-9-12(3,4)5/h6,8,11H,1,7,9H2,2-5H3.
What are the key properties of 2-(1-fluoroethoxy)-7,7-dimethylocta-1,3-diene?
2-(1-fluoroethoxy)-7,7-dimethylocta-1,3-diene has a molecular weight of 200.30 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoroethoxy)-7,7-dimethylocta-1,3-diene is sourced from PubChem (CID 123213467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).