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

C11H12F6O4 — CID 139842361

IUPAC1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-propan-2-yl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(C)C)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O4/c1-5(2)20-7(18)4-6(3)8(19)21-9(10(12,13)14)11(15,16)17/h5,9H,3-4H2,1-2H3
InChIKeyQZKVYDRHVUFXQR-UHFFFAOYSA-N
MW322.20 g/mol
LogP2.92
Rot. Bonds5

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

1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-propan-2-yl 2-methylidenebutanedioate (PubChem CID 139842361) has the molecular formula C11H12F6O4 and a molecular weight of 322.20 g/mol. Its IUPAC name is 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-propan-2-yl 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-propan-2-yl 2-methylidenebutanedioate
PubChem CID139842361
Molecular FormulaC11H12F6O4
Molecular Weight322.20 g/mol
Exact Mass322.06
IUPAC Name1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-propan-2-yl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(C)C)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O4/c1-5(2)20-7(18)4-6(3)8(19)21-9(10(12,13)14)11(15,16)17/h5,9H,3-4H2,1-2H3
InChIKeyQZKVYDRHVUFXQR-UHFFFAOYSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 52.92
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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Related Compounds

4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate
CID 139842370
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate
CID 54006239
tris(1,1,1,3,3,3-hexafluoropropan-2-yl) pent-4-ene-1,2,4-tricarboxylate
CID 57178125
1,1,1,3,3,3-hexafluoropropan-2-yl 2-iodoprop-2-enoate
CID 155054400
propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate
CID 158265536
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate
CID 162592800
[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 134465608
dipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate
CID 14251837
1-O-[1-(diethylamino)ethyl] 4-O-(1-hydroxyethyl) 2-methylidenebutanedioate
CID 88663441
propan-2-yl 3,3,3-trifluoro-2-methylpropanoate
CID 13183702
dipropan-2-yl 2-(trifluoromethyl)butanedioate
CID 23241115
3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate
CID 11013103

Frequently Asked Questions

What is the IUPAC name of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-propan-2-yl 2-methylidenebutanedioate?
The IUPAC name of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-propan-2-yl 2-methylidenebutanedioate (CID 139842361) is 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-propan-2-yl 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-propan-2-yl 2-methylidenebutanedioate?
The canonical SMILES for 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-propan-2-yl 2-methylidenebutanedioate is C=C(CC(=O)OC(C)C)C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-propan-2-yl 2-methylidenebutanedioate?
The InChIKey is QZKVYDRHVUFXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O4/c1-5(2)20-7(18)4-6(3)8(19)21-9(10(12,13)14)11(15,16)17/h5,9H,3-4H2,1-2H3.
What are the key properties of 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-propan-2-yl 2-methylidenebutanedioate?
1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-propan-2-yl 2-methylidenebutanedioate has a molecular weight of 322.20 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-propan-2-yl 2-methylidenebutanedioate is sourced from PubChem (CID 139842361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).