3,3,4,4,5,5,6,6-octafluoro-7-(2-methylbutoxy)hept-1-ene

C12H16F8O — CID 20793152

IUPAC3,3,4,4,5,5,6,6-octafluoro-7-(2-methylbutoxy)hept-1-ene
SMILESC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)COCC(C)CC
InChIInChI=1S/C12H16F8O/c1-4-8(3)6-21-7-10(15,16)12(19,20)11(17,18)9(13,14)5-2/h5,8H,2,4,6-7H2,1,3H3
InChIKeyJWZSFLMJWDQTGD-UHFFFAOYSA-N
MW328.24 g/mol
LogP4.78
Rot. Bonds9

About 3,3,4,4,5,5,6,6-octafluoro-7-(2-methylbutoxy)hept-1-ene

3,3,4,4,5,5,6,6-octafluoro-7-(2-methylbutoxy)hept-1-ene (PubChem CID 20793152) has the molecular formula C12H16F8O and a molecular weight of 328.24 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6-octafluoro-7-(2-methylbutoxy)hept-1-ene.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6-octafluoro-7-(2-methylbutoxy)hept-1-ene
PubChem CID20793152
Molecular FormulaC12H16F8O
Molecular Weight328.24 g/mol
Exact Mass328.11
IUPAC Name3,3,4,4,5,5,6,6-octafluoro-7-(2-methylbutoxy)hept-1-ene
SMILESC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)COCC(C)CC
InChIInChI=1S/C12H16F8O/c1-4-8(3)6-21-7-10(15,16)12(19,20)11(17,18)9(13,14)5-2/h5,8H,2,4,6-7H2,1,3H3
InChIKeyJWZSFLMJWDQTGD-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6-octafluoro-7-(2-methylbutoxy)hept-1-ene?
The IUPAC name of 3,3,4,4,5,5,6,6-octafluoro-7-(2-methylbutoxy)hept-1-ene (CID 20793152) is 3,3,4,4,5,5,6,6-octafluoro-7-(2-methylbutoxy)hept-1-ene.
What is the SMILES notation for 3,3,4,4,5,5,6,6-octafluoro-7-(2-methylbutoxy)hept-1-ene?
The canonical SMILES for 3,3,4,4,5,5,6,6-octafluoro-7-(2-methylbutoxy)hept-1-ene is C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)COCC(C)CC.
What is the InChIKey of 3,3,4,4,5,5,6,6-octafluoro-7-(2-methylbutoxy)hept-1-ene?
The InChIKey is JWZSFLMJWDQTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F8O/c1-4-8(3)6-21-7-10(15,16)12(19,20)11(17,18)9(13,14)5-2/h5,8H,2,4,6-7H2,1,3H3.
What are the key properties of 3,3,4,4,5,5,6,6-octafluoro-7-(2-methylbutoxy)hept-1-ene?
3,3,4,4,5,5,6,6-octafluoro-7-(2-methylbutoxy)hept-1-ene has a molecular weight of 328.24 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6-octafluoro-7-(2-methylbutoxy)hept-1-ene is sourced from PubChem (CID 20793152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).