methyl 7,7-difluoro-2-propylheptanoate

C11H20F2O2 — CID 15512412

IUPACmethyl 7,7-difluoro-2-propylheptanoate
SMILESCCCC(CCCCC(F)F)C(=O)OC
InChIInChI=1S/C11H20F2O2/c1-3-6-9(11(14)15-2)7-4-5-8-10(12)13/h9-10H,3-8H2,1-2H3
InChIKeyWZXJSMFDQATYAR-UHFFFAOYSA-N
MW222.27 g/mol
LogP3.40
Rot. Bonds8

About methyl 7,7-difluoro-2-propylheptanoate

methyl 7,7-difluoro-2-propylheptanoate (PubChem CID 15512412) has the molecular formula C11H20F2O2 and a molecular weight of 222.27 g/mol. Its IUPAC name is methyl 7,7-difluoro-2-propylheptanoate.

Molecular Properties

Compound Namemethyl 7,7-difluoro-2-propylheptanoate
PubChem CID15512412
Molecular FormulaC11H20F2O2
Molecular Weight222.27 g/mol
Exact Mass222.14
IUPAC Namemethyl 7,7-difluoro-2-propylheptanoate
SMILESCCCC(CCCCC(F)F)C(=O)OC
InChIInChI=1S/C11H20F2O2/c1-3-6-9(11(14)15-2)7-4-5-8-10(12)13/h9-10H,3-8H2,1-2H3
InChIKeyWZXJSMFDQATYAR-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7,7-difluoro-2-propylheptanoate?
The IUPAC name of methyl 7,7-difluoro-2-propylheptanoate (CID 15512412) is methyl 7,7-difluoro-2-propylheptanoate.
What is the SMILES notation for methyl 7,7-difluoro-2-propylheptanoate?
The canonical SMILES for methyl 7,7-difluoro-2-propylheptanoate is CCCC(CCCCC(F)F)C(=O)OC.
What is the InChIKey of methyl 7,7-difluoro-2-propylheptanoate?
The InChIKey is WZXJSMFDQATYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O2/c1-3-6-9(11(14)15-2)7-4-5-8-10(12)13/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 7,7-difluoro-2-propylheptanoate?
methyl 7,7-difluoro-2-propylheptanoate has a molecular weight of 222.27 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,7-difluoro-2-propylheptanoate is sourced from PubChem (CID 15512412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).