1-O-fluoro 4-O-propan-2-yl 2-methylidenebutanedioate

C8H11FO4 — CID 19818760

IUPAC1-O-fluoro 4-O-propan-2-yl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(C)C)C(=O)OF
InChIInChI=1S/C8H11FO4/c1-5(2)12-7(10)4-6(3)8(11)13-9/h5H,3-4H2,1-2H3
InChIKeyTWUHLTXMZDINAW-UHFFFAOYSA-N
MW190.17 g/mol
LogP1.31
Rot. Bonds4

About 1-O-fluoro 4-O-propan-2-yl 2-methylidenebutanedioate

1-O-fluoro 4-O-propan-2-yl 2-methylidenebutanedioate (PubChem CID 19818760) has the molecular formula C8H11FO4 and a molecular weight of 190.17 g/mol. Its IUPAC name is 1-O-fluoro 4-O-propan-2-yl 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-fluoro 4-O-propan-2-yl 2-methylidenebutanedioate
PubChem CID19818760
Molecular FormulaC8H11FO4
Molecular Weight190.17 g/mol
Exact Mass190.06
IUPAC Name1-O-fluoro 4-O-propan-2-yl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(C)C)C(=O)OF
InChIInChI=1S/C8H11FO4/c1-5(2)12-7(10)4-6(3)8(11)13-9/h5H,3-4H2,1-2H3
InChIKeyTWUHLTXMZDINAW-UHFFFAOYSA-N
XLogP1.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 51.31
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 1-O-fluoro 4-O-propan-2-yl 2-methylidenebutanedioate?
The IUPAC name of 1-O-fluoro 4-O-propan-2-yl 2-methylidenebutanedioate (CID 19818760) is 1-O-fluoro 4-O-propan-2-yl 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-fluoro 4-O-propan-2-yl 2-methylidenebutanedioate?
The canonical SMILES for 1-O-fluoro 4-O-propan-2-yl 2-methylidenebutanedioate is C=C(CC(=O)OC(C)C)C(=O)OF.
What is the InChIKey of 1-O-fluoro 4-O-propan-2-yl 2-methylidenebutanedioate?
The InChIKey is TWUHLTXMZDINAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO4/c1-5(2)12-7(10)4-6(3)8(11)13-9/h5H,3-4H2,1-2H3.
What are the key properties of 1-O-fluoro 4-O-propan-2-yl 2-methylidenebutanedioate?
1-O-fluoro 4-O-propan-2-yl 2-methylidenebutanedioate has a molecular weight of 190.17 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-fluoro 4-O-propan-2-yl 2-methylidenebutanedioate is sourced from PubChem (CID 19818760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).