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

C12H17F3O4 — CID 91694916

IUPAC1-O-(3-methylbut-2-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(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/h6,9H,4-5,7H2,1-3H3
InChIKeyPZVQCFMVKBPXAS-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.77
Rot. Bonds6

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

1-O-(3-methylbut-2-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91694916) has the molecular formula C12H17F3O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-O-(3-methylbut-2-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-2-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91694916
Molecular FormulaC12H17F3O4
Molecular Weight282.26 g/mol
Exact Mass282.11
IUPAC Name1-O-(3-methylbut-2-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(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/h6,9H,4-5,7H2,1-3H3
InChIKeyPZVQCFMVKBPXAS-UHFFFAOYSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbut-2-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-(3-methylbut-2-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91694916) is 1-O-(3-methylbut-2-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-(3-methylbut-2-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-(3-methylbut-2-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is CC(C)=CCOC(=O)CCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-(3-methylbut-2-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is PZVQCFMVKBPXAS-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/h6,9H,4-5,7H2,1-3H3.
What are the key properties of 1-O-(3-methylbut-2-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-(3-methylbut-2-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 282.26 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbut-2-enyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91694916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).