4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-methyl 2-methylidenebutanedioate

C9H8F6O4 — CID 54285141

IUPAC4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-methyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H8F6O4/c1-4(6(17)18-2)3-5(16)19-7(8(10,11)12)9(13,14)15/h7H,1,3H2,2H3
InChIKeyRTOOLVRATQYQQF-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.14
Rot. Bonds4

About 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-methyl 2-methylidenebutanedioate

4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-methyl 2-methylidenebutanedioate (PubChem CID 54285141) has the molecular formula C9H8F6O4 and a molecular weight of 294.15 g/mol. Its IUPAC name is 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-methyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-methyl 2-methylidenebutanedioate
PubChem CID54285141
Molecular FormulaC9H8F6O4
Molecular Weight294.15 g/mol
Exact Mass294.03
IUPAC Name4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-methyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H8F6O4/c1-4(6(17)18-2)3-5(16)19-7(8(10,11)12)9(13,14)15/h7H,1,3H2,2H3
InChIKeyRTOOLVRATQYQQF-UHFFFAOYSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.14
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 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-methyl 2-methylidenebutanedioate?
The IUPAC name of 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-methyl 2-methylidenebutanedioate (CID 54285141) is 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-methyl 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-methyl 2-methylidenebutanedioate?
The canonical SMILES for 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-methyl 2-methylidenebutanedioate is C=C(CC(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC.
What is the InChIKey of 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-methyl 2-methylidenebutanedioate?
The InChIKey is RTOOLVRATQYQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O4/c1-4(6(17)18-2)3-5(16)19-7(8(10,11)12)9(13,14)15/h7H,1,3H2,2H3.
What are the key properties of 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-methyl 2-methylidenebutanedioate?
4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-methyl 2-methylidenebutanedioate has a molecular weight of 294.15 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-methyl 2-methylidenebutanedioate is sourced from PubChem (CID 54285141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).