2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate

C11H18F2O4 — CID 89254622

IUPAC2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate
SMILESC=C(O)C(F)(F)OCCOC(=O)C(C)(C)CC
InChIInChI=1S/C11H18F2O4/c1-5-10(3,4)9(15)16-6-7-17-11(12,13)8(2)14/h14H,2,5-7H2,1,3-4H3
InChIKeyPNJSWHFHWFXHDM-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.65
Rot. Bonds7

About 2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate

2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate (PubChem CID 89254622) has the molecular formula C11H18F2O4 and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate
PubChem CID89254622
Molecular FormulaC11H18F2O4
Molecular Weight252.26 g/mol
Exact Mass252.12
IUPAC Name2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate
SMILESC=C(O)C(F)(F)OCCOC(=O)C(C)(C)CC
InChIInChI=1S/C11H18F2O4/c1-5-10(3,4)9(15)16-6-7-17-11(12,13)8(2)14/h14H,2,5-7H2,1,3-4H3
InChIKeyPNJSWHFHWFXHDM-UHFFFAOYSA-N
XLogP2.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
CID 87414406
2-hydroxyprop-2-enyl 2,2-dimethylbutanoate
CID 87159504
2-ethenoxyethyl 2,2-dimethylbutanoate
CID 21026949
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate
CID 20815860
[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
CID 89179373
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
2-but-3-enylperoxyethyl 2,2-dimethylbutanoate
CID 58716051
methoxymethyl 2,2-dimethylbutanoate
CID 18731138

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate (CID 89254622) is 2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate is C=C(O)C(F)(F)OCCOC(=O)C(C)(C)CC.
What is the InChIKey of 2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate?
The InChIKey is PNJSWHFHWFXHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O4/c1-5-10(3,4)9(15)16-6-7-17-11(12,13)8(2)14/h14H,2,5-7H2,1,3-4H3.
What are the key properties of 2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate?
2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 252.26 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 89254622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).