1-O-(3-methylbut-3-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C12H17F3O4 — CID 91694487

IUPAC1-O-(3-methylbut-3-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C12H17F3O4/c1-8(2)6-7-18-10(16)4-5-11(17)19-9(3)12(13,14)15/h9H,1,4-7H2,2-3H3
InChIKeyTZBDGRBURWLXSE-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.77
Rot. Bonds7

About 1-O-(3-methylbut-3-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

1-O-(3-methylbut-3-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91694487) has the molecular formula C12H17F3O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-O-(3-methylbut-3-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-3-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91694487
Molecular FormulaC12H17F3O4
Molecular Weight282.26 g/mol
Exact Mass282.11
IUPAC Name1-O-(3-methylbut-3-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C12H17F3O4/c1-8(2)6-7-18-10(16)4-5-11(17)19-9(3)12(13,14)15/h9H,1,4-7H2,2-3H3
InChIKeyTZBDGRBURWLXSE-UHFFFAOYSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-(3-methylbut-3-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Succinic acid, 2,2,3,3-tetrafluoropropyl 3-methylbut-3-en-1-yl ester
CID 91694490
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl 3-methylbut-3-en-1-yl ester
CID 91694492
Succinic acid, 1,1,1-trifluoroprop-2-yl trans-hex-3-en-1-yl ester
CID 91697829
Succinic acid, 1,1,1-trifluoroprop-2-yl cis-hex-3-en-1-yl ester
CID 91697841
Succinic acid, 1,1,1-trifluoroprop-2-yl pent-4-en-2-yl ester
CID 91732368
Succinic acid, 1,1,1-trifluoroprop-2-yl hept-1,6-dien-4-yl ester
CID 91732378
Succinic acid, 2,2,3,3-tetrafluoropropyl pent-4-en-2-yl ester
CID 91734873
Succinic acid, di(3-methylbut-3-enyl) ester
CID 91694802
1-O-fluoro 4-O-propan-2-yl 2-methylidenebutanedioate
CID 19818760
4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-methyl 2-methylidenebutanedioate
CID 54285141
1-O-tert-butyl 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate
CID 89113968
Bis(3,3,4,4,4-pentafluorobutan-2-yl) 2-methylidenebutanedioate
CID 139640390

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbut-3-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-(3-methylbut-3-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91694487) is 1-O-(3-methylbut-3-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-(3-methylbut-3-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-(3-methylbut-3-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is C=C(C)CCOC(=O)CCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-(3-methylbut-3-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is TZBDGRBURWLXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O4/c1-8(2)6-7-18-10(16)4-5-11(17)19-9(3)12(13,14)15/h9H,1,4-7H2,2-3H3.
What are the key properties of 1-O-(3-methylbut-3-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-(3-methylbut-3-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 282.26 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbut-3-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91694487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).