methyl 6,6-difluoro-5-methylhex-5-enoate

C8H12F2O2 — CID 23020142

IUPACmethyl 6,6-difluoro-5-methylhex-5-enoate
SMILESCOC(=O)CCCC(C)=C(F)F
InChIInChI=1S/C8H12F2O2/c1-6(8(9)10)4-3-5-7(11)12-2/h3-5H2,1-2H3
InChIKeyWDRFKNMFXVEADK-UHFFFAOYSA-N
MW178.18 g/mol
LogP2.50
Rot. Bonds4

About methyl 6,6-difluoro-5-methylhex-5-enoate

methyl 6,6-difluoro-5-methylhex-5-enoate (PubChem CID 23020142) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is methyl 6,6-difluoro-5-methylhex-5-enoate.

Molecular Properties

Compound Namemethyl 6,6-difluoro-5-methylhex-5-enoate
PubChem CID23020142
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Namemethyl 6,6-difluoro-5-methylhex-5-enoate
SMILESCOC(=O)CCCC(C)=C(F)F
InChIInChI=1S/C8H12F2O2/c1-6(8(9)10)4-3-5-7(11)12-2/h3-5H2,1-2H3
InChIKeyWDRFKNMFXVEADK-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 6,6-difluoro-5-methylhex-5-enoate?
The IUPAC name of methyl 6,6-difluoro-5-methylhex-5-enoate (CID 23020142) is methyl 6,6-difluoro-5-methylhex-5-enoate.
What is the SMILES notation for methyl 6,6-difluoro-5-methylhex-5-enoate?
The canonical SMILES for methyl 6,6-difluoro-5-methylhex-5-enoate is COC(=O)CCCC(C)=C(F)F.
What is the InChIKey of methyl 6,6-difluoro-5-methylhex-5-enoate?
The InChIKey is WDRFKNMFXVEADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-6(8(9)10)4-3-5-7(11)12-2/h3-5H2,1-2H3.
What are the key properties of methyl 6,6-difluoro-5-methylhex-5-enoate?
methyl 6,6-difluoro-5-methylhex-5-enoate has a molecular weight of 178.18 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-difluoro-5-methylhex-5-enoate is sourced from PubChem (CID 23020142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).