ethyl (E)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate

C11H15F3O4 — CID 76764641

IUPACethyl (E)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\CC1OCCCO1)C(F)(F)F
InChIInChI=1S/C11H15F3O4/c1-2-16-9(15)6-8(11(12,13)14)7-10-17-4-3-5-18-10/h6,10H,2-5,7H2,1H3/b8-6+
InChIKeyABVPPKSYTJDRMS-SOFGYWHQSA-N
MW268.23 g/mol
LogP2.19
Rot. Bonds4

About ethyl (E)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate

ethyl (E)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate (PubChem CID 76764641) has the molecular formula C11H15F3O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is ethyl (E)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate
PubChem CID76764641
Molecular FormulaC11H15F3O4
Molecular Weight268.23 g/mol
Exact Mass268.09
IUPAC Nameethyl (E)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\CC1OCCCO1)C(F)(F)F
InChIInChI=1S/C11H15F3O4/c1-2-16-9(15)6-8(11(12,13)14)7-10-17-4-3-5-18-10/h6,10H,2-5,7H2,1H3/b8-6+
InChIKeyABVPPKSYTJDRMS-SOFGYWHQSA-N
XLogP2.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 52.19
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 ethyl (E)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate (CID 76764641) is ethyl (E)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(\CC1OCCCO1)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate?
The InChIKey is ABVPPKSYTJDRMS-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H15F3O4/c1-2-16-9(15)6-8(11(12,13)14)7-10-17-4-3-5-18-10/h6,10H,2-5,7H2,1H3/b8-6+.
What are the key properties of ethyl (E)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate?
ethyl (E)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate has a molecular weight of 268.23 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 76764641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).