bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate

C10H9FO4 — CID 130209955

IUPACbis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate
SMILESC#CCOC(=O)C(C)(F)C(=O)OCC#C
InChIInChI=1S/C10H9FO4/c1-4-6-14-8(12)10(3,11)9(13)15-7-5-2/h1-2H,6-7H2,3H3
InChIKeySTZVXDWKEOEVLE-UHFFFAOYSA-N
MW212.18 g/mol
LogP0.07
Rot. Bonds4

About bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate

bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate (PubChem CID 130209955) has the molecular formula C10H9FO4 and a molecular weight of 212.18 g/mol. Its IUPAC name is bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate.

Molecular Properties

Compound Namebis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate
PubChem CID130209955
Molecular FormulaC10H9FO4
Molecular Weight212.18 g/mol
Exact Mass212.05
IUPAC Namebis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate
SMILESC#CCOC(=O)C(C)(F)C(=O)OCC#C
InChIInChI=1S/C10H9FO4/c1-4-6-14-8(12)10(3,11)9(13)15-7-5-2/h1-2H,6-7H2,3H3
InChIKeySTZVXDWKEOEVLE-UHFFFAOYSA-N
XLogP0.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-ynyl 2,2-dichloropropanoate
CID 131201308
bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate
CID 175518550
methyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate
CID 88550304
3-O-tert-butyl 1-O-ethyl (2R)-2-fluoro-2-methylpropanedioate
CID 126688340
prop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate
CID 123147594
[cyano(difluoro)methyl] prop-2-ynyl carbonate
CID 126722901
(2,3,4,5,6-pentafluorophenyl) 2-methyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 11537611
prop-2-ynyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 71672160
ethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate
CID 10467013
prop-2-ynyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
CID 71672649
(2,2-dimethyl-3-prop-2-ynoxypropyl) 2,2-dimethyl-3-prop-2-ynoxypropanoate
CID 90225103
prop-2-ynyl 2-acetamidoacetate
CID 131210561

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate?
The IUPAC name of bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate (CID 130209955) is bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate.
What is the SMILES notation for bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate?
The canonical SMILES for bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate is C#CCOC(=O)C(C)(F)C(=O)OCC#C.
What is the InChIKey of bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate?
The InChIKey is STZVXDWKEOEVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO4/c1-4-6-14-8(12)10(3,11)9(13)15-7-5-2/h1-2H,6-7H2,3H3.
What are the key properties of bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate?
bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate has a molecular weight of 212.18 g/mol, XLogP of 0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate is sourced from PubChem (CID 130209955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).