ethyl (E)-2-(4,4-difluorocyclohexa-1,5-dien-1-yl)but-2-enoate

C12H14F2O2 — CID 86664311

IUPACethyl (E)-2-(4,4-difluorocyclohexa-1,5-dien-1-yl)but-2-enoate
SMILESC/C=C(/C(=O)OCC)C1=CCC(F)(F)C=C1
InChIInChI=1S/C12H14F2O2/c1-3-10(11(15)16-4-2)9-5-7-12(13,14)8-6-9/h3,5-7H,4,8H2,1-2H3/b10-3+
InChIKeyNVHLVEUZIUFHGO-XCVCLJGOSA-N
MW228.24 g/mol
LogP3.02
Rot. Bonds3

About ethyl (E)-2-(4,4-difluorocyclohexa-1,5-dien-1-yl)but-2-enoate

ethyl (E)-2-(4,4-difluorocyclohexa-1,5-dien-1-yl)but-2-enoate (PubChem CID 86664311) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is ethyl (E)-2-(4,4-difluorocyclohexa-1,5-dien-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(4,4-difluorocyclohexa-1,5-dien-1-yl)but-2-enoate
PubChem CID86664311
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameethyl (E)-2-(4,4-difluorocyclohexa-1,5-dien-1-yl)but-2-enoate
SMILESC/C=C(/C(=O)OCC)C1=CCC(F)(F)C=C1
InChIInChI=1S/C12H14F2O2/c1-3-10(11(15)16-4-2)9-5-7-12(13,14)8-6-9/h3,5-7H,4,8H2,1-2H3/b10-3+
InChIKeyNVHLVEUZIUFHGO-XCVCLJGOSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-2-(4,4-difluorocyclohexa-1,5-dien-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-2-(4,4-difluorocyclohexa-1,5-dien-1-yl)but-2-enoate (CID 86664311) is ethyl (E)-2-(4,4-difluorocyclohexa-1,5-dien-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-2-(4,4-difluorocyclohexa-1,5-dien-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-2-(4,4-difluorocyclohexa-1,5-dien-1-yl)but-2-enoate is C/C=C(/C(=O)OCC)C1=CCC(F)(F)C=C1.
What is the InChIKey of ethyl (E)-2-(4,4-difluorocyclohexa-1,5-dien-1-yl)but-2-enoate?
The InChIKey is NVHLVEUZIUFHGO-XCVCLJGOSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-3-10(11(15)16-4-2)9-5-7-12(13,14)8-6-9/h3,5-7H,4,8H2,1-2H3/b10-3+.
What are the key properties of ethyl (E)-2-(4,4-difluorocyclohexa-1,5-dien-1-yl)but-2-enoate?
ethyl (E)-2-(4,4-difluorocyclohexa-1,5-dien-1-yl)but-2-enoate has a molecular weight of 228.24 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(4,4-difluorocyclohexa-1,5-dien-1-yl)but-2-enoate is sourced from PubChem (CID 86664311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).