[(E,2S)-6-ethoxy-6-oxohex-3-en-2-yl]-trifluoroboranuide

C8H13BF3O2- — CID 132511403

IUPAC[(E,2S)-6-ethoxy-6-oxohex-3-en-2-yl]-trifluoroboranuide
SMILESCCOC(=O)C/C=C/[C@H](C)[B-](F)(F)F
InChIInChI=1S/C8H13BF3O2/c1-3-14-8(13)6-4-5-7(2)9(10,11)12/h4-5,7H,3,6H2,1-2H3/q-1/b5-4+/t7-/m0/s1
InChIKeyHCRJARIDMGQJIT-KPJROHGDSA-N
MW209.00 g/mol
LogP2.73
Rot. Bonds5

About [(E,2S)-6-ethoxy-6-oxohex-3-en-2-yl]-trifluoroboranuide

[(E,2S)-6-ethoxy-6-oxohex-3-en-2-yl]-trifluoroboranuide (PubChem CID 132511403) has the molecular formula C8H13BF3O2- and a molecular weight of 209.00 g/mol. Its IUPAC name is [(E,2S)-6-ethoxy-6-oxohex-3-en-2-yl]-trifluoroboranuide.

Molecular Properties

Compound Name[(E,2S)-6-ethoxy-6-oxohex-3-en-2-yl]-trifluoroboranuide
PubChem CID132511403
Molecular FormulaC8H13BF3O2-
Molecular Weight209.00 g/mol
Exact Mass209.10
IUPAC Name[(E,2S)-6-ethoxy-6-oxohex-3-en-2-yl]-trifluoroboranuide
SMILESCCOC(=O)C/C=C/[C@H](C)[B-](F)(F)F
InChIInChI=1S/C8H13BF3O2/c1-3-14-8(13)6-4-5-7(2)9(10,11)12/h4-5,7H,3,6H2,1-2H3/q-1/b5-4+/t7-/m0/s1
InChIKeyHCRJARIDMGQJIT-KPJROHGDSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.00
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-5-oxohex-3-enoate
CID 15568425
ethyl (Z)-4-hydroxybut-3-enoate
CID 173168664
ethyl 5-phenylhex-3-enoate
CID 71407022
ethyl 5-methylhexa-3,5-dienoate
CID 54020800
ethyl hept-3-enoate
CID 533698
ethyl (Z)-5-oxopent-3-enoate
CID 89203017
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enoate
CID 11601855
ethyl hexa-3,5-dienoate
CID 54153384
ethyl (3Z,6Z)-nona-3,6-dienoate
CID 122667686
ethyl (3E,5Z)-8-bromo-5-[(Z)-3-fluoroprop-1-enyl]nona-3,5-dienoate
CID 143009375
ethyl 6-chlorohept-4-enoate
CID 71371400
alumane;ethyl 3-oxopropanoate
CID 173333802

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-6-ethoxy-6-oxohex-3-en-2-yl]-trifluoroboranuide?
The IUPAC name of [(E,2S)-6-ethoxy-6-oxohex-3-en-2-yl]-trifluoroboranuide (CID 132511403) is [(E,2S)-6-ethoxy-6-oxohex-3-en-2-yl]-trifluoroboranuide.
What is the SMILES notation for [(E,2S)-6-ethoxy-6-oxohex-3-en-2-yl]-trifluoroboranuide?
The canonical SMILES for [(E,2S)-6-ethoxy-6-oxohex-3-en-2-yl]-trifluoroboranuide is CCOC(=O)C/C=C/[C@H](C)[B-](F)(F)F.
What is the InChIKey of [(E,2S)-6-ethoxy-6-oxohex-3-en-2-yl]-trifluoroboranuide?
The InChIKey is HCRJARIDMGQJIT-KPJROHGDSA-N. The full InChI is InChI=1S/C8H13BF3O2/c1-3-14-8(13)6-4-5-7(2)9(10,11)12/h4-5,7H,3,6H2,1-2H3/q-1/b5-4+/t7-/m0/s1.
What are the key properties of [(E,2S)-6-ethoxy-6-oxohex-3-en-2-yl]-trifluoroboranuide?
[(E,2S)-6-ethoxy-6-oxohex-3-en-2-yl]-trifluoroboranuide has a molecular weight of 209.00 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-6-ethoxy-6-oxohex-3-en-2-yl]-trifluoroboranuide is sourced from PubChem (CID 132511403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).