5,5-difluoro-1-methoxy-3-methylideneheptane

C9H16F2O — CID 167590161

IUPAC5,5-difluoro-1-methoxy-3-methylideneheptane
SMILESC=C(CCOC)CC(F)(F)CC
InChIInChI=1S/C9H16F2O/c1-4-9(10,11)7-8(2)5-6-12-3/h2,4-7H2,1,3H3
InChIKeyLOFPUDDZGXRAEB-UHFFFAOYSA-N
MW178.22 g/mol
LogP3.01
Rot. Bonds6

About 5,5-difluoro-1-methoxy-3-methylideneheptane

5,5-difluoro-1-methoxy-3-methylideneheptane (PubChem CID 167590161) has the molecular formula C9H16F2O and a molecular weight of 178.22 g/mol. Its IUPAC name is 5,5-difluoro-1-methoxy-3-methylideneheptane.

Molecular Properties

Compound Name5,5-difluoro-1-methoxy-3-methylideneheptane
PubChem CID167590161
Molecular FormulaC9H16F2O
Molecular Weight178.22 g/mol
Exact Mass178.12
IUPAC Name5,5-difluoro-1-methoxy-3-methylideneheptane
SMILESC=C(CCOC)CC(F)(F)CC
InChIInChI=1S/C9H16F2O/c1-4-9(10,11)7-8(2)5-6-12-3/h2,4-7H2,1,3H3
InChIKeyLOFPUDDZGXRAEB-UHFFFAOYSA-N
XLogP3.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-methoxy-3-methylideneheptane?
The IUPAC name of 5,5-difluoro-1-methoxy-3-methylideneheptane (CID 167590161) is 5,5-difluoro-1-methoxy-3-methylideneheptane.
What is the SMILES notation for 5,5-difluoro-1-methoxy-3-methylideneheptane?
The canonical SMILES for 5,5-difluoro-1-methoxy-3-methylideneheptane is C=C(CCOC)CC(F)(F)CC.
What is the InChIKey of 5,5-difluoro-1-methoxy-3-methylideneheptane?
The InChIKey is LOFPUDDZGXRAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O/c1-4-9(10,11)7-8(2)5-6-12-3/h2,4-7H2,1,3H3.
What are the key properties of 5,5-difluoro-1-methoxy-3-methylideneheptane?
5,5-difluoro-1-methoxy-3-methylideneheptane has a molecular weight of 178.22 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-methoxy-3-methylideneheptane is sourced from PubChem (CID 167590161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).