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

C11H15F3O4 — CID 102318867

IUPACethyl (Z)-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-VURMDHGXSA-N
MW268.23 g/mol
LogP2.19
Rot. Bonds4

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

ethyl (Z)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate (PubChem CID 102318867) has the molecular formula C11H15F3O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is ethyl (Z)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate
PubChem CID102318867
Molecular FormulaC11H15F3O4
Molecular Weight268.23 g/mol
Exact Mass268.09
IUPAC Nameethyl (Z)-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-VURMDHGXSA-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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Related Compounds

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CID 76705621
ethyl (E)-3-cyclopentyl-4,4,4-trifluorobut-2-enoate
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CID 10870101
ethyl 3-ethyl-4,4-dimethylpent-2-enoate
CID 71421624
ethyl (Z)-3-[3-(1,3-dioxolan-2-yl)phenyl]-4,4,4-trifluorobut-2-enoate
CID 67696259
ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751
ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate
CID 135008239
ethyl (E)-4-bromo-4,4-difluoro-3-pyrrolidin-1-ylbut-2-enoate
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ethyl (Z)-3-bromo-3-fluoroprop-2-enoate
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ethyl (E)-3-[(2R)-oxolan-2-yl]prop-2-enoate
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1-ethoxy-4,4,5,5,6,6,6-heptafluoro-1-oxohex-2-en-3-olate
CID 4292676
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CID 138979949

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (Z)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate (CID 102318867) is ethyl (Z)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (Z)-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 (Z)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate?
The InChIKey is ABVPPKSYTJDRMS-VURMDHGXSA-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 (Z)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate?
ethyl (Z)-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 (Z)-3-(1,3-dioxan-2-ylmethyl)-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 102318867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).