ethyl (2E,8Z)-9-chloro-9-fluoro-5-methylnona-2,8-dienoate

C12H18ClFO2 — CID 162624091

IUPACethyl (2E,8Z)-9-chloro-9-fluoro-5-methylnona-2,8-dienoate
SMILESCCOC(=O)/C=C/CC(C)CC/C=C(/F)Cl
InChIInChI=1S/C12H18ClFO2/c1-3-16-12(15)9-5-7-10(2)6-4-8-11(13)14/h5,8-10H,3-4,6-7H2,1-2H3/b9-5+,11-8+
InChIKeyQPFUEMAEOAXRJY-NBBRJXQPSA-N
MW248.72 g/mol
LogP3.96
Rot. Bonds7

About ethyl (2E,8Z)-9-chloro-9-fluoro-5-methylnona-2,8-dienoate

ethyl (2E,8Z)-9-chloro-9-fluoro-5-methylnona-2,8-dienoate (PubChem CID 162624091) has the molecular formula C12H18ClFO2 and a molecular weight of 248.72 g/mol. Its IUPAC name is ethyl (2E,8Z)-9-chloro-9-fluoro-5-methylnona-2,8-dienoate.

Molecular Properties

Compound Nameethyl (2E,8Z)-9-chloro-9-fluoro-5-methylnona-2,8-dienoate
PubChem CID162624091
Molecular FormulaC12H18ClFO2
Molecular Weight248.72 g/mol
Exact Mass248.10
IUPAC Nameethyl (2E,8Z)-9-chloro-9-fluoro-5-methylnona-2,8-dienoate
SMILESCCOC(=O)/C=C/CC(C)CC/C=C(/F)Cl
InChIInChI=1S/C12H18ClFO2/c1-3-16-12(15)9-5-7-10(2)6-4-8-11(13)14/h5,8-10H,3-4,6-7H2,1-2H3/b9-5+,11-8+
InChIKeyQPFUEMAEOAXRJY-NBBRJXQPSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 53.96
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 (2E,8Z)-9-chloro-9-fluoro-5-methylnona-2,8-dienoate?
The IUPAC name of ethyl (2E,8Z)-9-chloro-9-fluoro-5-methylnona-2,8-dienoate (CID 162624091) is ethyl (2E,8Z)-9-chloro-9-fluoro-5-methylnona-2,8-dienoate.
What is the SMILES notation for ethyl (2E,8Z)-9-chloro-9-fluoro-5-methylnona-2,8-dienoate?
The canonical SMILES for ethyl (2E,8Z)-9-chloro-9-fluoro-5-methylnona-2,8-dienoate is CCOC(=O)/C=C/CC(C)CC/C=C(/F)Cl.
What is the InChIKey of ethyl (2E,8Z)-9-chloro-9-fluoro-5-methylnona-2,8-dienoate?
The InChIKey is QPFUEMAEOAXRJY-NBBRJXQPSA-N. The full InChI is InChI=1S/C12H18ClFO2/c1-3-16-12(15)9-5-7-10(2)6-4-8-11(13)14/h5,8-10H,3-4,6-7H2,1-2H3/b9-5+,11-8+.
What are the key properties of ethyl (2E,8Z)-9-chloro-9-fluoro-5-methylnona-2,8-dienoate?
ethyl (2E,8Z)-9-chloro-9-fluoro-5-methylnona-2,8-dienoate has a molecular weight of 248.72 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,8Z)-9-chloro-9-fluoro-5-methylnona-2,8-dienoate is sourced from PubChem (CID 162624091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).