ethyl (3E,5Z)-8-bromo-5-[(Z)-3-fluoroprop-1-enyl]nona-3,5-dienoate

C14H20BrFO2 — CID 143009375

IUPACethyl (3E,5Z)-8-bromo-5-[(Z)-3-fluoroprop-1-enyl]nona-3,5-dienoate
SMILESCCOC(=O)C/C=C/C(/C=C\CF)=C/CC(C)Br
InChIInChI=1S/C14H20BrFO2/c1-3-18-14(17)8-4-6-13(7-5-11-16)10-9-12(2)15/h4-7,10,12H,3,8-9,11H2,1-2H3/b6-4+,7-5-,13-10-
InChIKeyVTNSHUFYCFPXHL-RXRHCXFJSA-N
MW319.21 g/mol
LogP4.12
Rot. Bonds8

About ethyl (3E,5Z)-8-bromo-5-[(Z)-3-fluoroprop-1-enyl]nona-3,5-dienoate

ethyl (3E,5Z)-8-bromo-5-[(Z)-3-fluoroprop-1-enyl]nona-3,5-dienoate (PubChem CID 143009375) has the molecular formula C14H20BrFO2 and a molecular weight of 319.21 g/mol. Its IUPAC name is ethyl (3E,5Z)-8-bromo-5-[(Z)-3-fluoroprop-1-enyl]nona-3,5-dienoate.

Molecular Properties

Compound Nameethyl (3E,5Z)-8-bromo-5-[(Z)-3-fluoroprop-1-enyl]nona-3,5-dienoate
PubChem CID143009375
Molecular FormulaC14H20BrFO2
Molecular Weight319.21 g/mol
Exact Mass318.06
IUPAC Nameethyl (3E,5Z)-8-bromo-5-[(Z)-3-fluoroprop-1-enyl]nona-3,5-dienoate
SMILESCCOC(=O)C/C=C/C(/C=C\CF)=C/CC(C)Br
InChIInChI=1S/C14H20BrFO2/c1-3-18-14(17)8-4-6-13(7-5-11-16)10-9-12(2)15/h4-7,10,12H,3,8-9,11H2,1-2H3/b6-4+,7-5-,13-10-
InChIKeyVTNSHUFYCFPXHL-RXRHCXFJSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (3E,5Z)-8-bromo-5-[(Z)-3-fluoroprop-1-enyl]nona-3,5-dienoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E)-5-oxohex-3-enoate
CID 15568425
[(E,2S)-6-ethoxy-6-oxohex-3-en-2-yl]-trifluoroboranuide
CID 132511403
ethyl 5-methylhexa-3,5-dienoate
CID 54020800
ethyl (Z)-4-hydroxybut-3-enoate
CID 173168664
ethyl hept-3-enoate
CID 533698
ethyl (Z)-5-oxopent-3-enoate
CID 89203017
2-bromopropane;diethyl but-2-enedioate
CID 158645585
diethyl 2-methylpent-2-enedioate
CID 592902
ethyl hexa-3,5-dienoate
CID 54153384
ethyl (3Z,6Z)-nona-3,6-dienoate
CID 122667686
2,2-difluoroacetic acid;ethyl 2-fluoroacetate
CID 174837153
diethyl (Z)-2-fluoropent-2-enedioate
CID 15698213

Frequently Asked Questions

What is the IUPAC name of ethyl (3E,5Z)-8-bromo-5-[(Z)-3-fluoroprop-1-enyl]nona-3,5-dienoate?
The IUPAC name of ethyl (3E,5Z)-8-bromo-5-[(Z)-3-fluoroprop-1-enyl]nona-3,5-dienoate (CID 143009375) is ethyl (3E,5Z)-8-bromo-5-[(Z)-3-fluoroprop-1-enyl]nona-3,5-dienoate.
What is the SMILES notation for ethyl (3E,5Z)-8-bromo-5-[(Z)-3-fluoroprop-1-enyl]nona-3,5-dienoate?
The canonical SMILES for ethyl (3E,5Z)-8-bromo-5-[(Z)-3-fluoroprop-1-enyl]nona-3,5-dienoate is CCOC(=O)C/C=C/C(/C=C\CF)=C/CC(C)Br.
What is the InChIKey of ethyl (3E,5Z)-8-bromo-5-[(Z)-3-fluoroprop-1-enyl]nona-3,5-dienoate?
The InChIKey is VTNSHUFYCFPXHL-RXRHCXFJSA-N. The full InChI is InChI=1S/C14H20BrFO2/c1-3-18-14(17)8-4-6-13(7-5-11-16)10-9-12(2)15/h4-7,10,12H,3,8-9,11H2,1-2H3/b6-4+,7-5-,13-10-.
What are the key properties of ethyl (3E,5Z)-8-bromo-5-[(Z)-3-fluoroprop-1-enyl]nona-3,5-dienoate?
ethyl (3E,5Z)-8-bromo-5-[(Z)-3-fluoroprop-1-enyl]nona-3,5-dienoate has a molecular weight of 319.21 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E,5Z)-8-bromo-5-[(Z)-3-fluoroprop-1-enyl]nona-3,5-dienoate is sourced from PubChem (CID 143009375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).