1-O-tert-butyl 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate

C12H18F2O4 — CID 89113968

IUPAC1-O-tert-butyl 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(C)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C12H18F2O4/c1-8(10(16)18-11(2,3)4)6-9(15)17-7-12(5,13)14/h1,6-7H2,2-5H3
InChIKeyTWMTZZKYDHRDHJ-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.47
Rot. Bonds5

About 1-O-tert-butyl 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate

1-O-tert-butyl 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate (PubChem CID 89113968) has the molecular formula C12H18F2O4 and a molecular weight of 264.27 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate
PubChem CID89113968
Molecular FormulaC12H18F2O4
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name1-O-tert-butyl 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(C)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C12H18F2O4/c1-8(10(16)18-11(2,3)4)6-9(15)17-7-12(5,13)14/h1,6-7H2,2-5H3
InChIKeyTWMTZZKYDHRDHJ-UHFFFAOYSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.47
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-tert-butyl 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate (CID 89113968) is 1-O-tert-butyl 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate is C=C(CC(=O)OCC(C)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate?
The InChIKey is TWMTZZKYDHRDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O4/c1-8(10(16)18-11(2,3)4)6-9(15)17-7-12(5,13)14/h1,6-7H2,2-5H3.
What are the key properties of 1-O-tert-butyl 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate?
1-O-tert-butyl 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate has a molecular weight of 264.27 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate is sourced from PubChem (CID 89113968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).