methyl (2Z)-2-[3,3-difluoro-2-hydroxy-2-(2-methylbut-3-en-2-yl)oxan-4-ylidene]acetate

C13H18F2O4 — CID 177401803

IUPACmethyl (2Z)-2-[3,3-difluoro-2-hydroxy-2-(2-methylbut-3-en-2-yl)oxan-4-ylidene]acetate
SMILESC=CC(C)(C)C1(O)OCC/C(=C/C(=O)OC)C1(F)F
InChIInChI=1S/C13H18F2O4/c1-5-11(2,3)13(17)12(14,15)9(6-7-19-13)8-10(16)18-4/h5,8,17H,1,6-7H2,2-4H3/b9-8-
InChIKeyJEONIOYRQDZHOQ-HJWRWDBZSA-N
MW276.28 g/mol
LogP2.04
Rot. Bonds3

About methyl (2Z)-2-[3,3-difluoro-2-hydroxy-2-(2-methylbut-3-en-2-yl)oxan-4-ylidene]acetate

methyl (2Z)-2-[3,3-difluoro-2-hydroxy-2-(2-methylbut-3-en-2-yl)oxan-4-ylidene]acetate (PubChem CID 177401803) has the molecular formula C13H18F2O4 and a molecular weight of 276.28 g/mol. Its IUPAC name is methyl (2Z)-2-[3,3-difluoro-2-hydroxy-2-(2-methylbut-3-en-2-yl)oxan-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[3,3-difluoro-2-hydroxy-2-(2-methylbut-3-en-2-yl)oxan-4-ylidene]acetate
PubChem CID177401803
Molecular FormulaC13H18F2O4
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Namemethyl (2Z)-2-[3,3-difluoro-2-hydroxy-2-(2-methylbut-3-en-2-yl)oxan-4-ylidene]acetate
SMILESC=CC(C)(C)C1(O)OCC/C(=C/C(=O)OC)C1(F)F
InChIInChI=1S/C13H18F2O4/c1-5-11(2,3)13(17)12(14,15)9(6-7-19-13)8-10(16)18-4/h5,8,17H,1,6-7H2,2-4H3/b9-8-
InChIKeyJEONIOYRQDZHOQ-HJWRWDBZSA-N
XLogP2.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-4-[(2S,4E,6S)-5,5-difluoro-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbut-3-en-2-yl)oxan-2-yl]-3-hydroxybutan-2-yl] butanoate
CID 132603404
methyl (2E)-2-[(2S,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-3,3-difluoro-2-hydroxy-2-(2-methylbut-3-en-2-yl)oxan-4-ylidene]acetate
CID 132603406
[(2R,3R)-1-[(2S,4E,6S)-5,5-difluoro-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-(2-methylbut-3-en-2-yl)oxan-2-yl]-3-hydroxybutan-2-yl] butanoate
CID 132603407

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[3,3-difluoro-2-hydroxy-2-(2-methylbut-3-en-2-yl)oxan-4-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[3,3-difluoro-2-hydroxy-2-(2-methylbut-3-en-2-yl)oxan-4-ylidene]acetate (CID 177401803) is methyl (2Z)-2-[3,3-difluoro-2-hydroxy-2-(2-methylbut-3-en-2-yl)oxan-4-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[3,3-difluoro-2-hydroxy-2-(2-methylbut-3-en-2-yl)oxan-4-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[3,3-difluoro-2-hydroxy-2-(2-methylbut-3-en-2-yl)oxan-4-ylidene]acetate is C=CC(C)(C)C1(O)OCC/C(=C/C(=O)OC)C1(F)F.
What is the InChIKey of methyl (2Z)-2-[3,3-difluoro-2-hydroxy-2-(2-methylbut-3-en-2-yl)oxan-4-ylidene]acetate?
The InChIKey is JEONIOYRQDZHOQ-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H18F2O4/c1-5-11(2,3)13(17)12(14,15)9(6-7-19-13)8-10(16)18-4/h5,8,17H,1,6-7H2,2-4H3/b9-8-.
What are the key properties of methyl (2Z)-2-[3,3-difluoro-2-hydroxy-2-(2-methylbut-3-en-2-yl)oxan-4-ylidene]acetate?
methyl (2Z)-2-[3,3-difluoro-2-hydroxy-2-(2-methylbut-3-en-2-yl)oxan-4-ylidene]acetate has a molecular weight of 276.28 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[3,3-difluoro-2-hydroxy-2-(2-methylbut-3-en-2-yl)oxan-4-ylidene]acetate is sourced from PubChem (CID 177401803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).