methyl (E)-7,7-difluoro-2-propylhept-2-enoate

C11H18F2O2 — CID 15512408

IUPACmethyl (E)-7,7-difluoro-2-propylhept-2-enoate
SMILESCCC/C(=C\CCCC(F)F)C(=O)OC
InChIInChI=1S/C11H18F2O2/c1-3-6-9(11(14)15-2)7-4-5-8-10(12)13/h7,10H,3-6,8H2,1-2H3/b9-7+
InChIKeyVBACBPPSUGHARS-VQHVLOKHSA-N
MW220.26 g/mol
LogP3.32
Rot. Bonds7

About methyl (E)-7,7-difluoro-2-propylhept-2-enoate

methyl (E)-7,7-difluoro-2-propylhept-2-enoate (PubChem CID 15512408) has the molecular formula C11H18F2O2 and a molecular weight of 220.26 g/mol. Its IUPAC name is methyl (E)-7,7-difluoro-2-propylhept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7,7-difluoro-2-propylhept-2-enoate
PubChem CID15512408
Molecular FormulaC11H18F2O2
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Namemethyl (E)-7,7-difluoro-2-propylhept-2-enoate
SMILESCCC/C(=C\CCCC(F)F)C(=O)OC
InChIInChI=1S/C11H18F2O2/c1-3-6-9(11(14)15-2)7-4-5-8-10(12)13/h7,10H,3-6,8H2,1-2H3/b9-7+
InChIKeyVBACBPPSUGHARS-VQHVLOKHSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-7,7-difluoro-2-propylhept-2-enoate?
The IUPAC name of methyl (E)-7,7-difluoro-2-propylhept-2-enoate (CID 15512408) is methyl (E)-7,7-difluoro-2-propylhept-2-enoate.
What is the SMILES notation for methyl (E)-7,7-difluoro-2-propylhept-2-enoate?
The canonical SMILES for methyl (E)-7,7-difluoro-2-propylhept-2-enoate is CCC/C(=C\CCCC(F)F)C(=O)OC.
What is the InChIKey of methyl (E)-7,7-difluoro-2-propylhept-2-enoate?
The InChIKey is VBACBPPSUGHARS-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H18F2O2/c1-3-6-9(11(14)15-2)7-4-5-8-10(12)13/h7,10H,3-6,8H2,1-2H3/b9-7+.
What are the key properties of methyl (E)-7,7-difluoro-2-propylhept-2-enoate?
methyl (E)-7,7-difluoro-2-propylhept-2-enoate has a molecular weight of 220.26 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7,7-difluoro-2-propylhept-2-enoate is sourced from PubChem (CID 15512408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).