methyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)hexanoate

C11H16F2O4 — CID 86663809

IUPACmethyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OC(CCC)C(F)(F)C(=O)OC
InChIInChI=1S/C11H16F2O4/c1-5-6-8(17-9(14)7(2)3)11(12,13)10(15)16-4/h8H,2,5-6H2,1,3-4H3
InChIKeyMTPUBYAXWFQLMK-UHFFFAOYSA-N
MW250.24 g/mol
LogP2.08
Rot. Bonds6

About methyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)hexanoate

methyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)hexanoate (PubChem CID 86663809) has the molecular formula C11H16F2O4 and a molecular weight of 250.24 g/mol. Its IUPAC name is methyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)hexanoate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)hexanoate
PubChem CID86663809
Molecular FormulaC11H16F2O4
Molecular Weight250.24 g/mol
Exact Mass250.10
IUPAC Namemethyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OC(CCC)C(F)(F)C(=O)OC
InChIInChI=1S/C11H16F2O4/c1-5-6-8(17-9(14)7(2)3)11(12,13)10(15)16-4/h8H,2,5-6H2,1,3-4H3
InChIKeyMTPUBYAXWFQLMK-UHFFFAOYSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)hexanoate?
The IUPAC name of methyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)hexanoate (CID 86663809) is methyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)hexanoate.
What is the SMILES notation for methyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)hexanoate?
The canonical SMILES for methyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)hexanoate is C=C(C)C(=O)OC(CCC)C(F)(F)C(=O)OC.
What is the InChIKey of methyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)hexanoate?
The InChIKey is MTPUBYAXWFQLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O4/c1-5-6-8(17-9(14)7(2)3)11(12,13)10(15)16-4/h8H,2,5-6H2,1,3-4H3.
What are the key properties of methyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)hexanoate?
methyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)hexanoate has a molecular weight of 250.24 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)hexanoate is sourced from PubChem (CID 86663809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).