diethyl 4,4-difluoro-3-methylheptanedioate

C12H20F2O4 — CID 10378220

IUPACdiethyl 4,4-difluoro-3-methylheptanedioate
SMILESCCOC(=O)CCC(F)(F)C(C)CC(=O)OCC
InChIInChI=1S/C12H20F2O4/c1-4-17-10(15)6-7-12(13,14)9(3)8-11(16)18-5-2/h9H,4-8H2,1-3H3
InChIKeyVNZMRLWHXMMPSK-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.55
Rot. Bonds8

About diethyl 4,4-difluoro-3-methylheptanedioate

diethyl 4,4-difluoro-3-methylheptanedioate (PubChem CID 10378220) has the molecular formula C12H20F2O4 and a molecular weight of 266.28 g/mol. Its IUPAC name is diethyl 4,4-difluoro-3-methylheptanedioate.

Molecular Properties

Compound Namediethyl 4,4-difluoro-3-methylheptanedioate
PubChem CID10378220
Molecular FormulaC12H20F2O4
Molecular Weight266.28 g/mol
Exact Mass266.13
IUPAC Namediethyl 4,4-difluoro-3-methylheptanedioate
SMILESCCOC(=O)CCC(F)(F)C(C)CC(=O)OCC
InChIInChI=1S/C12H20F2O4/c1-4-17-10(15)6-7-12(13,14)9(3)8-11(16)18-5-2/h9H,4-8H2,1-3H3
InChIKeyVNZMRLWHXMMPSK-UHFFFAOYSA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diethyl 4,4-difluoro-3-methylheptanedioate?
The IUPAC name of diethyl 4,4-difluoro-3-methylheptanedioate (CID 10378220) is diethyl 4,4-difluoro-3-methylheptanedioate.
What is the SMILES notation for diethyl 4,4-difluoro-3-methylheptanedioate?
The canonical SMILES for diethyl 4,4-difluoro-3-methylheptanedioate is CCOC(=O)CCC(F)(F)C(C)CC(=O)OCC.
What is the InChIKey of diethyl 4,4-difluoro-3-methylheptanedioate?
The InChIKey is VNZMRLWHXMMPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O4/c1-4-17-10(15)6-7-12(13,14)9(3)8-11(16)18-5-2/h9H,4-8H2,1-3H3.
What are the key properties of diethyl 4,4-difluoro-3-methylheptanedioate?
diethyl 4,4-difluoro-3-methylheptanedioate has a molecular weight of 266.28 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,4-difluoro-3-methylheptanedioate is sourced from PubChem (CID 10378220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).