1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C16H17F3O4 — CID 91732417

IUPAC1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(OC(=O)CCC(=O)OC/C=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H17F3O4/c1-12(16(17,18)19)23-15(21)10-9-14(20)22-11-5-8-13-6-3-2-4-7-13/h2-8,12H,9-11H2,1H3/b8-5+
InChIKeyJOWXUCNFABEKIN-VMPITWQZSA-N
MW330.30 g/mol
LogP3.52
Rot. Bonds7

About 1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91732417) has the molecular formula C16H17F3O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is 1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91732417
Molecular FormulaC16H17F3O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC Name1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(OC(=O)CCC(=O)OC/C=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H17F3O4/c1-12(16(17,18)19)23-15(21)10-9-14(20)22-11-5-8-13-6-3-2-4-7-13/h2-8,12H,9-11H2,1H3/b8-5+
InChIKeyJOWXUCNFABEKIN-VMPITWQZSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate with MolForge

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Related Compounds

3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 6614432
6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid
CID 154188751
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171
5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate
CID 2304663
[(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 174922543
[(E)-3-phenylprop-2-enyl] 2-methyl-3-oxobutanoate
CID 14318947
[(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367907
dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride
CID 143304619
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
3-phenylprop-2-enyl 9-cyclopropylnonanoate
CID 54535707

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91732417) is 1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is CC(OC(=O)CCC(=O)OC/C=C/c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is JOWXUCNFABEKIN-VMPITWQZSA-N. The full InChI is InChI=1S/C16H17F3O4/c1-12(16(17,18)19)23-15(21)10-9-14(20)22-11-5-8-13-6-3-2-4-7-13/h2-8,12H,9-11H2,1H3/b8-5+.
What are the key properties of 1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 330.30 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91732417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).